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

C14H18N4S — CID 16757243

IUPAC3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C14H18N4S/c1-10(2)8-9-19-14-16-13(17-18-14)15-12-7-5-4-6-11(12)3/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyFUSZGNHKKQRSIR-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.92
Rot. Bonds5

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

3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757243) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757243
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C14H18N4S/c1-10(2)8-9-19-14-16-13(17-18-14)15-12-7-5-4-6-11(12)3/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyFUSZGNHKKQRSIR-UHFFFAOYSA-N
XLogP3.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757243) is 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is CC(C)=CCSc1n[nH]c(Nc2ccccc2C)n1.
What is the InChIKey of 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is FUSZGNHKKQRSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10(2)8-9-19-14-16-13(17-18-14)15-12-7-5-4-6-11(12)3/h4-8H,9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 274.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylsulfanyl)-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).