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

C16H17BrN4S — CID 2390549

IUPAC2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C16H17BrN4S/c17-13-8-6-12(7-9-13)15-19-20-16(22-11-10-18)21(15)14-4-2-1-3-5-14/h6-9,14H,1-5,11H2
InChIKeyFDBQPTYIXJEQTE-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.83
Rot. Bonds4

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

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2390549) has the molecular formula C16H17BrN4S and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2390549
Molecular FormulaC16H17BrN4S
Molecular Weight377.31 g/mol
Exact Mass376.04
IUPAC Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C16H17BrN4S/c17-13-8-6-12(7-9-13)15-19-20-16(22-11-10-18)21(15)14-4-2-1-3-5-14/h6-9,14H,1-5,11H2
InChIKeyFDBQPTYIXJEQTE-UHFFFAOYSA-N
XLogP4.83
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4241114
3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066380
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 4540658
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3145851
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 25422194
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2468638
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
CID 170665123
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2411241
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2390549) is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is FDBQPTYIXJEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4S/c17-13-8-6-12(7-9-13)15-19-20-16(22-11-10-18)21(15)14-4-2-1-3-5-14/h6-9,14H,1-5,11H2.
What are the key properties of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 377.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2390549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).