3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

C13H16N4S — CID 934364

IUPAC3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(C)cc2)n1N
InChIInChI=1S/C13H16N4S/c1-9(2)8-18-13-16-15-12(17(13)14)11-6-4-10(3)5-7-11/h4-7H,1,8,14H2,2-3H3
InChIKeyVLXVERNNLJIYTD-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 934364) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID934364
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(C)cc2)n1N
InChIInChI=1S/C13H16N4S/c1-9(2)8-18-13-16-15-12(17(13)14)11-6-4-10(3)5-7-11/h4-7H,1,8,14H2,2-3H3
InChIKeyVLXVERNNLJIYTD-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 934364) is 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2ccc(C)cc2)n1N.
What is the InChIKey of 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is VLXVERNNLJIYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-9(2)8-18-13-16-15-12(17(13)14)11-6-4-10(3)5-7-11/h4-7H,1,8,14H2,2-3H3.
What are the key properties of 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 260.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 934364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).