2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile

C16H18N4S — CID 43293128

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
SMILESCn1cnnc1SC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C16H18N4S/c1-20-11-18-19-16(20)21-15-9-13(7-8-14(15)10-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3
InChIKeyZCRZHZVQMZIORG-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile (PubChem CID 43293128) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
PubChem CID43293128
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
SMILESCn1cnnc1SC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C16H18N4S/c1-20-11-18-19-16(20)21-15-9-13(7-8-14(15)10-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3
InChIKeyZCRZHZVQMZIORG-UHFFFAOYSA-N
XLogP3.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
4-Methyl-3-[(3-methylphenyl)methylthio]-1,2,4-triazole
CID 6465462
4-Fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 28403824
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 41841865
3-[Bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 47004082
3-[4,4-Bis(4-fluorophenyl)butylsulfanyl]-4-methyl-1,2,4-triazole
CID 52888562
3-Fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 81544237
4-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 86790547
5-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 86790563
2-Fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 103758778
4-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 103760250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile (CID 43293128) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile is Cn1cnnc1SC1CC(c2ccccc2)CCC1C#N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile?
The InChIKey is ZCRZHZVQMZIORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20-11-18-19-16(20)21-15-9-13(7-8-14(15)10-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-9H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).