5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile

C13H11ClN4 — CID 82210762

IUPAC5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6H,1,8H2,2H3
InChIKeyABSDPRRNBOYRHT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.05
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile

5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile (PubChem CID 82210762) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
PubChem CID82210762
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
SMILESC=C(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6H,1,8H2,2H3
InChIKeyABSDPRRNBOYRHT-UHFFFAOYSA-N
XLogP3.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
1-(2-methylprop-2-enyl)-5-propyltriazole-4-carbonitrile
CID 82210639
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210709
[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile (CID 82210762) is 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile is C=C(C)Cn1nnc(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile?
The InChIKey is ABSDPRRNBOYRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-9(2)8-18-13(12(7-15)16-17-18)10-3-5-11(14)6-4-10/h3-6H,1,8H2,2H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile?
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile is sourced from PubChem (CID 82210762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).