4-hepta-1,3,5-trien-4-yl-1,2,4-triazole

C9H11N3 — CID 123402685

IUPAC4-hepta-1,3,5-trien-4-yl-1,2,4-triazole
SMILESC=CC=C(C=CC)n1cnnc1
InChIInChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-7-10-11-8-12/h3-8H,1H2,2H3
InChIKeyGIDQPVMLJCJKNV-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.88
Rot. Bonds3

About 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole

4-hepta-1,3,5-trien-4-yl-1,2,4-triazole (PubChem CID 123402685) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-hepta-1,3,5-trien-4-yl-1,2,4-triazole
PubChem CID123402685
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4-hepta-1,3,5-trien-4-yl-1,2,4-triazole
SMILESC=CC=C(C=CC)n1cnnc1
InChIInChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-7-10-11-8-12/h3-8H,1H2,2H3
InChIKeyGIDQPVMLJCJKNV-UHFFFAOYSA-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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Related Compounds

1-Ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
CID 13327784
4-But-2-enyl-1,2,4-triazole
CID 54402800
(1E,3Z)-5-chloro-2-(1,2,4-triazol-4-yl)hexa-1,3,5-trien-1-amine
CID 88948708
4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 88966694
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
1-[1-Ethenyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)penta-1,3-dienyl]-4-methyl-1,2,4-triazol-4-ium
CID 123732539
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
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 139437223

Frequently Asked Questions

What is the IUPAC name of 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole?
The IUPAC name of 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole (CID 123402685) is 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole.
What is the SMILES notation for 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole?
The canonical SMILES for 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole is C=CC=C(C=CC)n1cnnc1.
What is the InChIKey of 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole?
The InChIKey is GIDQPVMLJCJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-7-10-11-8-12/h3-8H,1H2,2H3.
What are the key properties of 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole?
4-hepta-1,3,5-trien-4-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 4-hepta-1,3,5-trien-4-yl-1,2,4-triazole is sourced from PubChem (CID 123402685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).