Name: Name:2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Brand: Angene
SKU: AG01A0OS
Rating: 90 (10 reviews)

2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS No.:

893725-79-6

Catalog Number:

AG01A0OS

Molecular Formula:

C15H11BrN4O2S

Molecular Weight:

391.2424

Catalog Number:

AG01A0OS

Chemical Name:

2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

CAS Number:

893725-79-6

Molecular Formula:

C15H11BrN4O2S

Molecular Weight:

391.2424

MDL Number:

MFCD07364263

IUPAC Name:

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

InChI:

InChI=1S/C15H11BrN4O2S/c16-11-3-5-12(6-4-11)20-14(10-2-1-7-17-8-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22)

InChI Key:

FHOIJKNOCRJMHY-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1nnc(n1c1ccc(cc1)Br)c1cccnc1

Complexity:

409

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

389.979g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

391.243g/mol

Monoisotopic Mass:

389.979g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

106A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.8