3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine

C16H22N4S — CID 16757242

IUPAC3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCC2CCCCC2)n[nH]1
InChIInChI=1S/C16H22N4S/c1-12-7-5-6-10-14(12)17-15-18-16(20-19-15)21-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyJXLQLHGNQJVACA-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.53
Rot. Bonds5

About 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine

3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757242) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757242
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCC2CCCCC2)n[nH]1
InChIInChI=1S/C16H22N4S/c1-12-7-5-6-10-14(12)17-15-18-16(20-19-15)21-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyJXLQLHGNQJVACA-UHFFFAOYSA-N
XLogP4.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
5-(benzylsulfanyl)-N-(4-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 9818391
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
N-(4-chlorophenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9840663
5-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
CID 16129576
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
N-(4-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9861976

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757242) is 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is Cc1ccccc1Nc1nc(SCC2CCCCC2)n[nH]1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is JXLQLHGNQJVACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12-7-5-6-10-14(12)17-15-18-16(20-19-15)21-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 302.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).