1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid

C14H10ClN3O3 — CID 115541813

IUPAC1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
SMILESCOc1ccc(Cl)c(-n2nnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C14H10ClN3O3/c1-21-8-5-6-10(15)12(7-8)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyMWEFGISBTVIHAR-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.78
Rot. Bonds3

About 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid

1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541813) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
PubChem CID115541813
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
SMILESCOc1ccc(Cl)c(-n2nnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C14H10ClN3O3/c1-21-8-5-6-10(15)12(7-8)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyMWEFGISBTVIHAR-UHFFFAOYSA-N
XLogP2.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one
CID 136670083

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid (CID 115541813) is 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid is COc1ccc(Cl)c(-n2nnc3c(C(=O)O)cccc32)c1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is MWEFGISBTVIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-21-8-5-6-10(15)12(7-8)18-11-4-2-3-9(14(19)20)13(11)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid?
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 303.71 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).