5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

C16H24N6S — CID 129018726

IUPAC5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCSN1CCC(Nc2n[nH]c(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C16H24N6S/c1-11-8-12(2)10-14(9-11)18-16-19-15(20-21-16)17-13-4-6-22(23-3)7-5-13/h8-10,13H,4-7H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyOQVKXBIUGKOKMU-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.32
Rot. Bonds5

About 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129018726) has the molecular formula C16H24N6S and a molecular weight of 332.48 g/mol. Its IUPAC name is 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID129018726
Molecular FormulaC16H24N6S
Molecular Weight332.48 g/mol
Exact Mass332.18
IUPAC Name5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCSN1CCC(Nc2n[nH]c(Nc3cc(C)cc(C)c3)n2)CC1
InChIInChI=1S/C16H24N6S/c1-11-8-12(2)10-14(9-11)18-16-19-15(20-21-16)17-13-4-6-22(23-3)7-5-13/h8-10,13H,4-7H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyOQVKXBIUGKOKMU-UHFFFAOYSA-N
XLogP3.32
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 129018726) is 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is CSN1CCC(Nc2n[nH]c(Nc3cc(C)cc(C)c3)n2)CC1.
What is the InChIKey of 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OQVKXBIUGKOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S/c1-11-8-12(2)10-14(9-11)18-16-19-15(20-21-16)17-13-4-6-22(23-3)7-5-13/h8-10,13H,4-7H2,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 332.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129018726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).