5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one

C9H8ClN3O — CID 135448462

IUPAC5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C9H8ClN3O/c1-13-9(14)11-8(12-13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,14)
InChIKeyBPQXCCDPJLKNIO-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.43
Rot. Bonds1

About 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135448462) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135448462
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C9H8ClN3O/c1-13-9(14)11-8(12-13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,14)
InChIKeyBPQXCCDPJLKNIO-UHFFFAOYSA-N
XLogP1.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 135448462) is 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is BPQXCCDPJLKNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-13-9(14)11-8(12-13)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,14).
What are the key properties of 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 209.64 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135448462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).