3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine

C14H18N4S — CID 69420187

IUPAC3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC/C=C(\C)CSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C14H18N4S/c1-3-7-11(2)10-19-14-16-13(17-18-14)15-12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3,(H2,15,16,17,18)/b11-7+
InChIKeyWEMWOOUTOGIBFN-YRNVUSSQSA-N
MW274.39 g/mol
LogP4.00
Rot. Bonds6

About 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine

3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine (PubChem CID 69420187) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
PubChem CID69420187
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC/C=C(\C)CSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C14H18N4S/c1-3-7-11(2)10-19-14-16-13(17-18-14)15-12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3,(H2,15,16,17,18)/b11-7+
InChIKeyWEMWOOUTOGIBFN-YRNVUSSQSA-N
XLogP4.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.00
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-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine (CID 69420187) is 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine is CC/C=C(\C)CSc1n[nH]c(Nc2ccccc2)n1.
What is the InChIKey of 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The InChIKey is WEMWOOUTOGIBFN-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H18N4S/c1-3-7-11(2)10-19-14-16-13(17-18-14)15-12-8-5-4-6-9-12/h4-9H,3,10H2,1-2H3,(H2,15,16,17,18)/b11-7+.
What are the key properties of 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine has a molecular weight of 274.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).