1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid

C14H16ClN3O2 — CID 82205241

IUPAC1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyBMGLZIUYWIYYGB-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.02
Rot. Bonds6

About 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid

1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 82205241) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID82205241
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyBMGLZIUYWIYYGB-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
5-[(4-chlorophenyl)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210590
1-butyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylic acid
CID 94943933
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid (CID 82205241) is 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is BMGLZIUYWIYYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-3-8-18-12(13(14(19)20)16-17-18)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid?
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82205241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).