3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine

C17H24N4OS — CID 2562915

IUPAC3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C17H24N4OS/c1-22-15-9-7-13(8-10-15)11-12-23-17-20-19-16(21(17)18)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12,18H2,1H3
InChIKeySTJZBXJIQUEAGB-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.38
Rot. Bonds6

About 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine

3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2562915) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2562915
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C17H24N4OS/c1-22-15-9-7-13(8-10-15)11-12-23-17-20-19-16(21(17)18)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12,18H2,1H3
InChIKeySTJZBXJIQUEAGB-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 2562915) is 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1.
What is the InChIKey of 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is STJZBXJIQUEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-22-15-9-7-13(8-10-15)11-12-23-17-20-19-16(21(17)18)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12,18H2,1H3.
What are the key properties of 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 332.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2562915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).