5-chloro-1H-1,2,4-triazole-3-carboxylic acid

C3H2ClN3O2 — CID 12007254

IUPAC5-chloro-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChIKeyGDCBIQJUSRDOGR-UHFFFAOYSA-N
MW147.52 g/mol
LogP0.16
Rot. Bonds1

About 5-chloro-1H-1,2,4-triazole-3-carboxylic acid

5-chloro-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 12007254) has the molecular formula C3H2ClN3O2 and a molecular weight of 147.52 g/mol. Its IUPAC name is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID12007254
Molecular FormulaC3H2ClN3O2
Molecular Weight147.52 g/mol
Exact Mass146.98
IUPAC Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
InChIKeyGDCBIQJUSRDOGR-UHFFFAOYSA-N
XLogP0.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.52
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Carboxy-3-amino-1,2,4-triazole
CID 77200
1H-1,2,4-triazole-3-carboxylic acid
CID 295900
4H-1,2,4-triazole-3,5-dicarboxylic acid
CID 14948771
methyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
CID 13989241
3-Amino-1,2,4-triazole-5-carboxylic acid hydrate
CID 16211818
5-Methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 20649096
5-Nitro-1H-1,2,4-triazole-3-carboxylic acid
CID 135501350
1H-1,2,4-Triazole-3-carboxylic acid, 5-cyano-
CID 12007257
5-(Trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid
CID 28948850
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162311801
Sodium 3-amino-1,2,4-triazole-5-carboxylate
CID 23665693
Copper(i) 1,2,4-triazolate
CID 129822314

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid (CID 12007254) is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GDCBIQJUSRDOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7).
What are the key properties of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid?
5-chloro-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 147.52 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 12007254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).