Name: Name:5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol
Brand: Angene
SKU: AG019OEL
Rating: 90 (10 reviews)

5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

CAS No.:

847783-68-0

Catalog Number:

AG019OEL

Molecular Formula:

C14H17FN4OS

Molecular Weight:

308.3744

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Product Description

Catalog Number:

AG019OEL

Chemical Name:

5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

CAS Number:

847783-68-0

Molecular Formula:

C14H17FN4OS

Molecular Weight:

308.3744

MDL Number:

MFCD07312999

IUPAC Name:

3-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione

InChI:

InChI=1S/C14H17FN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)

InChI Key:

FBISWOXHMLWDOT-UHFFFAOYSA-N

SMILES:

Fc1ccc(cc1)c1nnc(n1CCN1CCOCC1)S

Properties

Complexity:

406

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

308.111g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

308.375g/mol

Monoisotopic Mass:

308.111g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101