1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C11H10ClN3O3 — CID 83662613

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)nn2)cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-18-10-3-2-7(4-8(10)12)5-15-6-9(11(16)17)13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyKYWCMGGJYZDKFB-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid

1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 83662613) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID83662613
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)nn2)cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-18-10-3-2-7(4-8(10)12)5-15-6-9(11(16)17)13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyKYWCMGGJYZDKFB-UHFFFAOYSA-N
XLogP1.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 83662613) is 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)nn2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is KYWCMGGJYZDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-10-3-2-7(4-8(10)12)5-15-6-9(11(16)17)13-14-15/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 83662613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).