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

C17H24N4O2S — CID 16757452

IUPAC3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1OC
InChIInChI=1S/C17H24N4O2S/c1-22-14-9-8-13(10-15(14)23-2)18-16-19-17(21-20-16)24-11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyUTUOVFSYLPFVFY-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.24
Rot. Bonds7

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

3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757452) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757452
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1OC
InChIInChI=1S/C17H24N4O2S/c1-22-14-9-8-13(10-15(14)23-2)18-16-19-17(21-20-16)24-11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyUTUOVFSYLPFVFY-UHFFFAOYSA-N
XLogP4.24
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine (CID 16757452) is 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCC3CCCCC3)n[nH]2)cc1OC.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is UTUOVFSYLPFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-22-14-9-8-13(10-15(14)23-2)18-16-19-17(21-20-16)24-11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine?
3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 348.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-N-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).