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Home Other Building Blocks 4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

CAS No.:
854035-84-0
Catalog Number:
AG019K0Z
Molecular Formula:
C14H19N3OS
Molecular Weight:
277.3852
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Product Description
Catalog Number:
AG019K0Z
Chemical Name:
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
854035-84-0
Molecular Formula:
C14H19N3OS
Molecular Weight:
277.3852
MDL Number:
MFCD06655195
IUPAC Name:
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
InChI Key:
SSXZGMOCHMKNCC-UHFFFAOYSA-N
SMILES:
CC(CCn1c(COc2ccccc2)nnc1S)C
Properties
Complexity:
338  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.125g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
277.386g/mol
Monoisotopic Mass:
277.125g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
69A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties