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

C9H11N3 — CID 134553219

IUPAC1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C(\C(=C)C)n1cncn1
InChIInChI=1S/C9H11N3/c1-4-5-9(8(2)3)12-7-10-6-11-12/h4-7H,1-2H2,3H3/b9-5+
InChIKeyNFTCQSMRDAZSRA-WEVVVXLNSA-N
MW161.21 g/mol
LogP1.88
Rot. Bonds3

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

1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 134553219) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID134553219
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C(\C(=C)C)n1cncn1
InChIInChI=1S/C9H11N3/c1-4-5-9(8(2)3)12-7-10-6-11-12/h4-7H,1-2H2,3H3/b9-5+
InChIKeyNFTCQSMRDAZSRA-WEVVVXLNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole (CID 134553219) is 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole is C=C/C=C(\C(=C)C)n1cncn1.
What is the InChIKey of 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is NFTCQSMRDAZSRA-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H11N3/c1-4-5-9(8(2)3)12-7-10-6-11-12/h4-7H,1-2H2,3H3/b9-5+.
What are the key properties of 1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole?
1-[(3E)-2-methylhexa-1,3,5-trien-3-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-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 134553219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).