1-chlorobenzotriazole-4-carboxylic acid

C7H4ClN3O2 — CID 19818323

IUPAC1-chlorobenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cl
InChIInChI=1S/C7H4ClN3O2/c8-11-5-3-1-2-4(7(12)13)6(5)9-10-11/h1-3H,(H,12,13)
InChIKeyQCBDBFLPTVDQME-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.13
Rot. Bonds1

About 1-chlorobenzotriazole-4-carboxylic acid

1-chlorobenzotriazole-4-carboxylic acid (PubChem CID 19818323) has the molecular formula C7H4ClN3O2 and a molecular weight of 197.58 g/mol. Its IUPAC name is 1-chlorobenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-chlorobenzotriazole-4-carboxylic acid
PubChem CID19818323
Molecular FormulaC7H4ClN3O2
Molecular Weight197.58 g/mol
Exact Mass197.00
IUPAC Name1-chlorobenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2Cl
InChIInChI=1S/C7H4ClN3O2/c8-11-5-3-1-2-4(7(12)13)6(5)9-10-11/h1-3H,(H,12,13)
InChIKeyQCBDBFLPTVDQME-UHFFFAOYSA-N
XLogP1.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobenzotriazole-4-carboxylic acid?
The IUPAC name of 1-chlorobenzotriazole-4-carboxylic acid (CID 19818323) is 1-chlorobenzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-chlorobenzotriazole-4-carboxylic acid?
The canonical SMILES for 1-chlorobenzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2Cl.
What is the InChIKey of 1-chlorobenzotriazole-4-carboxylic acid?
The InChIKey is QCBDBFLPTVDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2/c8-11-5-3-1-2-4(7(12)13)6(5)9-10-11/h1-3H,(H,12,13).
What are the key properties of 1-chlorobenzotriazole-4-carboxylic acid?
1-chlorobenzotriazole-4-carboxylic acid has a molecular weight of 197.58 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobenzotriazole-4-carboxylic acid is sourced from PubChem (CID 19818323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).