3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid

C9H7ClN4O2 — CID 84700834

IUPAC3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(Cl)c1-n1cncn1
InChIInChI=1S/C9H7ClN4O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,11H2,(H,15,16)
InChIKeyYUJRKNHRFZIHLM-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.20
Rot. Bonds2

About 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid

3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 84700834) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID84700834
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(Cl)c1-n1cncn1
InChIInChI=1S/C9H7ClN4O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,11H2,(H,15,16)
InChIKeyYUJRKNHRFZIHLM-UHFFFAOYSA-N
XLogP1.20
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid (CID 84700834) is 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid is Nc1cc(C(=O)O)cc(Cl)c1-n1cncn1.
What is the InChIKey of 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is YUJRKNHRFZIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,11H2,(H,15,16).
What are the key properties of 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 238.63 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 84700834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).