1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole

C9H11N3 — CID 142161864

IUPAC1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(/C)C(=C)n1cncn1
InChIInChI=1S/C9H11N3/c1-4-5-8(2)9(3)12-7-10-6-11-12/h4-7H,1,3H2,2H3/b8-5-
InChIKeyJGJRZUOOGPRGPC-YVMONPNESA-N
MW161.21 g/mol
LogP1.88
Rot. Bonds3

About 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole

1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole (PubChem CID 142161864) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
PubChem CID142161864
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
SMILESC=C/C=C(/C)C(=C)n1cncn1
InChIInChI=1S/C9H11N3/c1-4-5-8(2)9(3)12-7-10-6-11-12/h4-7H,1,3H2,2H3/b8-5-
InChIKeyJGJRZUOOGPRGPC-YVMONPNESA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-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

Related Compounds

1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
1-(2-Methyl-5-methylidenecyclopenten-1-yl)-1,2,4-triazole
CID 58174564
1-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]-1,2,4-triazole
CID 89337030
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
1-(5-Methylhexa-1,5-dien-3-yl)-1,2,4-triazole
CID 91429396
1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
CID 118349332
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
1-(5-Methylhexa-2,4-dien-2-yl)-1,2,4-triazole
CID 123897256
1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
CID 126590348

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole (CID 142161864) is 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole is C=C/C=C(/C)C(=C)n1cncn1.
What is the InChIKey of 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole?
The InChIKey is JGJRZUOOGPRGPC-YVMONPNESA-N. The full InChI is InChI=1S/C9H11N3/c1-4-5-8(2)9(3)12-7-10-6-11-12/h4-7H,1,3H2,2H3/b8-5-.
What are the key properties of 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole?
1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole is sourced from PubChem (CID 142161864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).