1-penta-1,3-dien-3-yl-1,2,4-triazole

C7H9N3 — CID 123631771

IUPAC1-penta-1,3-dien-3-yl-1,2,4-triazole
SMILESC=CC(=CC)n1cncn1
InChIInChI=1S/C7H9N3/c1-3-7(4-2)10-6-8-5-9-10/h3-6H,1H2,2H3
InChIKeyFHCDTRWNQQGUMS-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.32
Rot. Bonds2

About 1-penta-1,3-dien-3-yl-1,2,4-triazole

1-penta-1,3-dien-3-yl-1,2,4-triazole (PubChem CID 123631771) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-penta-1,3-dien-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-penta-1,3-dien-3-yl-1,2,4-triazole
PubChem CID123631771
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1-penta-1,3-dien-3-yl-1,2,4-triazole
SMILESC=CC(=CC)n1cncn1
InChIInChI=1S/C7H9N3/c1-3-7(4-2)10-6-8-5-9-10/h3-6H,1H2,2H3
InChIKeyFHCDTRWNQQGUMS-UHFFFAOYSA-N
XLogP1.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.32
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

N-isopropenyl-1,2,4-tri-azole
CID 21593524
5-Fluoro-1-prop-1-en-2-yl-1,2,4-triazole
CID 177021723
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
N,N,5-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-amine
CID 66716527
1-(2-Buten-1-yl)-1H-1,2,4-triazole
CID 78951339
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-[(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
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
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

Frequently Asked Questions

What is the IUPAC name of 1-penta-1,3-dien-3-yl-1,2,4-triazole?
The IUPAC name of 1-penta-1,3-dien-3-yl-1,2,4-triazole (CID 123631771) is 1-penta-1,3-dien-3-yl-1,2,4-triazole.
What is the SMILES notation for 1-penta-1,3-dien-3-yl-1,2,4-triazole?
The canonical SMILES for 1-penta-1,3-dien-3-yl-1,2,4-triazole is C=CC(=CC)n1cncn1.
What is the InChIKey of 1-penta-1,3-dien-3-yl-1,2,4-triazole?
The InChIKey is FHCDTRWNQQGUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-3-7(4-2)10-6-8-5-9-10/h3-6H,1H2,2H3.
What are the key properties of 1-penta-1,3-dien-3-yl-1,2,4-triazole?
1-penta-1,3-dien-3-yl-1,2,4-triazole has a molecular weight of 135.17 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-penta-1,3-dien-3-yl-1,2,4-triazole is sourced from PubChem (CID 123631771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).