2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C16H12BrN5S — CID 7571498

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C16H12BrN5S/c17-14-8-4-3-7-13(14)15-20-21-16(22(15)19)23-10-12-6-2-1-5-11(12)9-18/h1-8H,10,19H2
InChIKeyURSFQCYKXLHSMF-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.59
Rot. Bonds4

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 7571498) has the molecular formula C16H12BrN5S and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID7571498
Molecular FormulaC16H12BrN5S
Molecular Weight386.28 g/mol
Exact Mass385.00
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C16H12BrN5S/c17-14-8-4-3-7-13(14)15-20-21-16(22(15)19)23-10-12-6-2-1-5-11(12)9-18/h1-8H,10,19H2
InChIKeyURSFQCYKXLHSMF-UHFFFAOYSA-N
XLogP3.59
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989790
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 7571498) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc(-c2ccccc2Br)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is URSFQCYKXLHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5S/c17-14-8-4-3-7-13(14)15-20-21-16(22(15)19)23-10-12-6-2-1-5-11(12)9-18/h1-8H,10,19H2.
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 386.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7571498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).