5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile

C10H6N4O — CID 59509576

IUPAC5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H6N4O/c11-4-9-3-8(5-15)1-2-10(9)14-7-12-6-13-14/h1-3,5-7H
InChIKeyDDVOALNPKFRQPQ-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.95
Rot. Bonds2

About 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile

5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 59509576) has the molecular formula C10H6N4O and a molecular weight of 198.19 g/mol. Its IUPAC name is 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID59509576
Molecular FormulaC10H6N4O
Molecular Weight198.19 g/mol
Exact Mass198.05
IUPAC Name5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cc(C=O)ccc1-n1cncn1
InChIInChI=1S/C10H6N4O/c11-4-9-3-8(5-15)1-2-10(9)14-7-12-6-13-14/h1-3,5-7H
InChIKeyDDVOALNPKFRQPQ-UHFFFAOYSA-N
XLogP0.95
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile (CID 59509576) is 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1cc(C=O)ccc1-n1cncn1.
What is the InChIKey of 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is DDVOALNPKFRQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O/c11-4-9-3-8(5-15)1-2-10(9)14-7-12-6-13-14/h1-3,5-7H.
What are the key properties of 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile?
5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 198.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 59509576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).