2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C10H8BrN5S — CID 4767527

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C10H8BrN5S/c11-8-4-2-1-3-7(8)9-14-15-10(16(9)13)17-6-5-12/h1-4H,6,13H2
InChIKeyUILPRCIATXDOBV-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.04
Rot. Bonds3

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

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 4767527) has the molecular formula C10H8BrN5S and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID4767527
Molecular FormulaC10H8BrN5S
Molecular Weight310.18 g/mol
Exact Mass308.97
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C10H8BrN5S/c11-8-4-2-1-3-7(8)9-14-15-10(16(9)13)17-6-5-12/h1-4H,6,13H2
InChIKeyUILPRCIATXDOBV-UHFFFAOYSA-N
XLogP2.04
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
3-(2-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691864
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824
3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 7358967
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 121238705
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691839
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 4767527) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccccc2Br)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is UILPRCIATXDOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5S/c11-8-4-2-1-3-7(8)9-14-15-10(16(9)13)17-6-5-12/h1-4H,6,13H2.
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 310.18 g/mol, XLogP of 2.04, 3 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]sulfanyl]acetonitrile is sourced from PubChem (CID 4767527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).