2-(5-formyltriazol-1-yl)benzonitrile

C10H6N4O — CID 90460381

IUPAC2-(5-formyltriazol-1-yl)benzonitrile
SMILESN#Cc1ccccc1-n1nncc1C=O
InChIInChI=1S/C10H6N4O/c11-5-8-3-1-2-4-10(8)14-9(7-15)6-12-13-14/h1-4,6-7H
InChIKeyQCAYRVKMZMVEAW-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.95
Rot. Bonds2

About 2-(5-formyltriazol-1-yl)benzonitrile

2-(5-formyltriazol-1-yl)benzonitrile (PubChem CID 90460381) has the molecular formula C10H6N4O and a molecular weight of 198.19 g/mol. Its IUPAC name is 2-(5-formyltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-formyltriazol-1-yl)benzonitrile
PubChem CID90460381
Molecular FormulaC10H6N4O
Molecular Weight198.19 g/mol
Exact Mass198.05
IUPAC Name2-(5-formyltriazol-1-yl)benzonitrile
SMILESN#Cc1ccccc1-n1nncc1C=O
InChIInChI=1S/C10H6N4O/c11-5-8-3-1-2-4-10(8)14-9(7-15)6-12-13-14/h1-4,6-7H
InChIKeyQCAYRVKMZMVEAW-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 2-(5-formyltriazol-1-yl)benzonitrile?
The IUPAC name of 2-(5-formyltriazol-1-yl)benzonitrile (CID 90460381) is 2-(5-formyltriazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(5-formyltriazol-1-yl)benzonitrile?
The canonical SMILES for 2-(5-formyltriazol-1-yl)benzonitrile is N#Cc1ccccc1-n1nncc1C=O.
What is the InChIKey of 2-(5-formyltriazol-1-yl)benzonitrile?
The InChIKey is QCAYRVKMZMVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O/c11-5-8-3-1-2-4-10(8)14-9(7-15)6-12-13-14/h1-4,6-7H.
What are the key properties of 2-(5-formyltriazol-1-yl)benzonitrile?
2-(5-formyltriazol-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 2-(5-formyltriazol-1-yl)benzonitrile is sourced from PubChem (CID 90460381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).