(4-chlorophenyl) 1,2,4-triazole-4-carboxylate

C9H6ClN3O2 — CID 21059110

IUPAC(4-chlorophenyl) 1,2,4-triazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C9H6ClN3O2/c10-7-1-3-8(4-2-7)15-9(14)13-5-11-12-6-13/h1-6H
InChIKeyJZTPWQBSVDWMTJ-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.98
Rot. Bonds1

About (4-chlorophenyl) 1,2,4-triazole-4-carboxylate

(4-chlorophenyl) 1,2,4-triazole-4-carboxylate (PubChem CID 21059110) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is (4-chlorophenyl) 1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1,2,4-triazole-4-carboxylate
PubChem CID21059110
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name(4-chlorophenyl) 1,2,4-triazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C9H6ClN3O2/c10-7-1-3-8(4-2-7)15-9(14)13-5-11-12-6-13/h1-6H
InChIKeyJZTPWQBSVDWMTJ-UHFFFAOYSA-N
XLogP1.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1,2,4-triazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 1,2,4-triazole-4-carboxylate (CID 21059110) is (4-chlorophenyl) 1,2,4-triazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1,2,4-triazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1,2,4-triazole-4-carboxylate is O=C(Oc1ccc(Cl)cc1)n1cnnc1.
What is the InChIKey of (4-chlorophenyl) 1,2,4-triazole-4-carboxylate?
The InChIKey is JZTPWQBSVDWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-1-3-8(4-2-7)15-9(14)13-5-11-12-6-13/h1-6H.
What are the key properties of (4-chlorophenyl) 1,2,4-triazole-4-carboxylate?
(4-chlorophenyl) 1,2,4-triazole-4-carboxylate has a molecular weight of 223.62 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 21059110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).