5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

C14H14ClN3O2 — CID 82210590

IUPAC5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-9(2)8-18-12(13(14(19)20)16-17-18)7-10-3-5-11(15)6-4-10/h3-6H,1,7-8H2,2H3,(H,19,20)
InChIKeyXFOUHBYXGWKLDX-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.80
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid

5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (PubChem CID 82210590) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
PubChem CID82210590
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
SMILESC=C(C)Cn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-9(2)8-18-12(13(14(19)20)16-17-18)7-10-3-5-11(15)6-4-10/h3-6H,1,7-8H2,2H3,(H,19,20)
InChIKeyXFOUHBYXGWKLDX-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210604
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid (CID 82210590) is 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is C=C(C)Cn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
The InChIKey is XFOUHBYXGWKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9(2)8-18-12(13(14(19)20)16-17-18)7-10-3-5-11(15)6-4-10/h3-6H,1,7-8H2,2H3,(H,19,20).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid?
5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).