4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole

C8H11N3 — CID 89181113

IUPAC4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole
SMILESC/C=C\C=C/c1n[nH]nc1C
InChIInChI=1S/C8H11N3/c1-3-4-5-6-8-7(2)9-11-10-8/h3-6H,1-2H3,(H,9,10,11)/b4-3-,6-5-
InChIKeyKNBPBXFNPRARJO-OUPQRBNQSA-N
MW149.20 g/mol
LogP1.70
Rot. Bonds2

About 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole

4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole (PubChem CID 89181113) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole.

Molecular Properties

Compound Name4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole
PubChem CID89181113
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole
SMILESC/C=C\C=C/c1n[nH]nc1C
InChIInChI=1S/C8H11N3/c1-3-4-5-6-8-7(2)9-11-10-8/h3-6H,1-2H3,(H,9,10,11)/b4-3-,6-5-
InChIKeyKNBPBXFNPRARJO-OUPQRBNQSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-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 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole?
The IUPAC name of 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole (CID 89181113) is 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole.
What is the SMILES notation for 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole?
The canonical SMILES for 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole is C/C=C\C=C/c1n[nH]nc1C.
What is the InChIKey of 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole?
The InChIKey is KNBPBXFNPRARJO-OUPQRBNQSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-4-5-6-8-7(2)9-11-10-8/h3-6H,1-2H3,(H,9,10,11)/b4-3-,6-5-.
What are the key properties of 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole?
4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2H-triazole is sourced from PubChem (CID 89181113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).