5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole

C15H15N3 — CID 145369496

IUPAC5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C15H15N3/c1-4-9-12(5-2)15-16-14(17-18(15)3)13-10-7-6-8-11-13/h4-11H,1-2H2,3H3/b12-9+
InChIKeyDTWUIEUNCDRRQM-FMIVXFBMSA-N
MW237.31 g/mol
LogP3.24
Rot. Bonds4

About 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole

5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole (PubChem CID 145369496) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
PubChem CID145369496
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nn1C
InChIInChI=1S/C15H15N3/c1-4-9-12(5-2)15-16-14(17-18(15)3)13-10-7-6-8-11-13/h4-11H,1-2H2,3H3/b12-9+
InChIKeyDTWUIEUNCDRRQM-FMIVXFBMSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole (CID 145369496) is 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole is C=C/C=C(\C=C)c1nc(-c2ccccc2)nn1C.
What is the InChIKey of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole?
The InChIKey is DTWUIEUNCDRRQM-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H15N3/c1-4-9-12(5-2)15-16-14(17-18(15)3)13-10-7-6-8-11-13/h4-11H,1-2H2,3H3/b12-9+.
What are the key properties of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole?
5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole has a molecular weight of 237.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 145369496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).