2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid

C10H8ClN3O3 — CID 90370544

IUPAC2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O3/c11-6-2-1-3-7(4-6)14-8(5-9(15)16)12-13-10(14)17/h1-4H,5H2,(H,13,17)(H,15,16)
InChIKeyMXUZKOMPFSIQHR-UHFFFAOYSA-N
MW253.65 g/mol
LogP0.84
Rot. Bonds3

About 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid

2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid (PubChem CID 90370544) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
PubChem CID90370544
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C10H8ClN3O3/c11-6-2-1-3-7(4-6)14-8(5-9(15)16)12-13-10(14)17/h1-4H,5H2,(H,13,17)(H,15,16)
InChIKeyMXUZKOMPFSIQHR-UHFFFAOYSA-N
XLogP0.84
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid (CID 90370544) is 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid is O=C(O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is MXUZKOMPFSIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-6-2-1-3-7(4-6)14-8(5-9(15)16)12-13-10(14)17/h1-4H,5H2,(H,13,17)(H,15,16).
What are the key properties of 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid?
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 253.65 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 90370544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).