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

C13H12ClN3O2 — CID 62055610

IUPAC1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-5-1-8(2-6-10)7-17-12(9-3-4-9)11(13(18)19)15-16-17/h1-2,5-6,9H,3-4,7H2,(H,18,19)
InChIKeyTXULCEMUGJAHFH-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.56
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 62055610) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID62055610
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-5-1-8(2-6-10)7-17-12(9-3-4-9)11(13(18)19)15-16-17/h1-2,5-6,9H,3-4,7H2,(H,18,19)
InChIKeyTXULCEMUGJAHFH-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
[1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazol-4-yl]methanamine
CID 82203359
1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
CID 94946416
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
[1-[(4-chlorophenyl)methyl]-5-cyclobutyltriazol-4-yl]methanol
CID 82203350
1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 94942577
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
ethyl 5-cyclopropyl-1-[(4-iodophenyl)methyl]triazole-4-carboxylate
CID 103107051
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (CID 62055610) is 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Cl)cc2)c1C1CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is TXULCEMUGJAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-5-1-8(2-6-10)7-17-12(9-3-4-9)11(13(18)19)15-16-17/h1-2,5-6,9H,3-4,7H2,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).