2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile

C11H8N4O — CID 23465194

IUPAC2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile
SMILESCc1nn(-c2ccc(C=O)cc2)nc1C#N
InChIInChI=1S/C11H8N4O/c1-8-11(6-12)14-15(13-8)10-4-2-9(7-16)3-5-10/h2-5,7H,1H3
InChIKeyNGSCVTSYJLBSPM-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.26
Rot. Bonds2

About 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile

2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile (PubChem CID 23465194) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile
PubChem CID23465194
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile
SMILESCc1nn(-c2ccc(C=O)cc2)nc1C#N
InChIInChI=1S/C11H8N4O/c1-8-11(6-12)14-15(13-8)10-4-2-9(7-16)3-5-10/h2-5,7H,1H3
InChIKeyNGSCVTSYJLBSPM-UHFFFAOYSA-N
XLogP1.26
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.26
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-(4-formylphenyl)-5-methyltriazole-4-carbonitrile?
The IUPAC name of 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile (CID 23465194) is 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile.
What is the SMILES notation for 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile?
The canonical SMILES for 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile is Cc1nn(-c2ccc(C=O)cc2)nc1C#N.
What is the InChIKey of 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile?
The InChIKey is NGSCVTSYJLBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c1-8-11(6-12)14-15(13-8)10-4-2-9(7-16)3-5-10/h2-5,7H,1H3.
What are the key properties of 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile?
2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile is sourced from PubChem (CID 23465194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).