1-phenyltriazole-4-carbaldehyde;prop-1-ene

C12H13N3O — CID 174935939

IUPAC1-phenyltriazole-4-carbaldehyde;prop-1-ene
SMILESC=CC.O=Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O.C3H6/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9;1-3-2/h1-7H;3H,1H2,2H3
InChIKeyCRYFSZHBPTXRPT-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.27
Rot. Bonds2

About 1-phenyltriazole-4-carbaldehyde;prop-1-ene

1-phenyltriazole-4-carbaldehyde;prop-1-ene (PubChem CID 174935939) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-phenyltriazole-4-carbaldehyde;prop-1-ene.

Molecular Properties

Compound Name1-phenyltriazole-4-carbaldehyde;prop-1-ene
PubChem CID174935939
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-phenyltriazole-4-carbaldehyde;prop-1-ene
SMILESC=CC.O=Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O.C3H6/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9;1-3-2/h1-7H;3H,1H2,2H3
InChIKeyCRYFSZHBPTXRPT-UHFFFAOYSA-N
XLogP2.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyltriazole-4-carbaldehyde;prop-1-ene?
The IUPAC name of 1-phenyltriazole-4-carbaldehyde;prop-1-ene (CID 174935939) is 1-phenyltriazole-4-carbaldehyde;prop-1-ene.
What is the SMILES notation for 1-phenyltriazole-4-carbaldehyde;prop-1-ene?
The canonical SMILES for 1-phenyltriazole-4-carbaldehyde;prop-1-ene is C=CC.O=Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyltriazole-4-carbaldehyde;prop-1-ene?
The InChIKey is CRYFSZHBPTXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O.C3H6/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9;1-3-2/h1-7H;3H,1H2,2H3.
What are the key properties of 1-phenyltriazole-4-carbaldehyde;prop-1-ene?
1-phenyltriazole-4-carbaldehyde;prop-1-ene has a molecular weight of 215.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltriazole-4-carbaldehyde;prop-1-ene is sourced from PubChem (CID 174935939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).