2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile

C12H9ClN4O — CID 82206500

IUPAC2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,8H,6-7H2
InChIKeyQTZZVEMBBAMDGQ-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.86
Rot. Bonds4

About 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile

2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile (PubChem CID 82206500) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile
PubChem CID82206500
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile
SMILESN#CCn1nnc(C=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,8H,6-7H2
InChIKeyQTZZVEMBBAMDGQ-UHFFFAOYSA-N
XLogP1.86
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
2-[4-formyl-5-(methoxymethyl)triazol-1-yl]acetonitrile
CID 82206581
1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carbaldehyde
CID 82203300
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94943326
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
CID 82206661
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
CID 82206452
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile (CID 82206500) is 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile is N#CCn1nnc(C=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile?
The InChIKey is QTZZVEMBBAMDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,8H,6-7H2.
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile?
2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile has a molecular weight of 260.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-4-formyltriazol-1-yl]acetonitrile is sourced from PubChem (CID 82206500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).