5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole

C11H13N3 — CID 130342945

IUPAC5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
SMILESC=C/C=C\C(=C/C=C)c1n[nH]c(C)n1
InChIInChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-12-9(3)13-14-11/h4-8H,1-2H2,3H3,(H,12,13,14)/b8-6-,10-7+
InChIKeyOAOVRYCRQKYPRH-GOOBONSCSA-N
MW187.25 g/mol
LogP2.42
Rot. Bonds4

About 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole

5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole (PubChem CID 130342945) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
PubChem CID130342945
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole
SMILESC=C/C=C\C(=C/C=C)c1n[nH]c(C)n1
InChIInChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-12-9(3)13-14-11/h4-8H,1-2H2,3H3,(H,12,13,14)/b8-6-,10-7+
InChIKeyOAOVRYCRQKYPRH-GOOBONSCSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-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-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole (CID 130342945) is 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole is C=C/C=C\C(=C/C=C)c1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole?
The InChIKey is OAOVRYCRQKYPRH-GOOBONSCSA-N. The full InChI is InChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-12-9(3)13-14-11/h4-8H,1-2H2,3H3,(H,12,13,14)/b8-6-,10-7+.
What are the key properties of 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole?
5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole has a molecular weight of 187.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 130342945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).