5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one

C9H8ClN3O — CID 14292613

IUPAC5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(-c2ccccc2)c1=O
InChIInChI=1S/C9H8ClN3O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAYXDDSTZPWUOPC-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.22
Rot. Bonds1

About 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 14292613) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID14292613
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(Cl)n(-c2ccccc2)c1=O
InChIInChI=1S/C9H8ClN3O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAYXDDSTZPWUOPC-UHFFFAOYSA-N
XLogP1.22
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 14292613) is 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(Cl)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is AYXDDSTZPWUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-12-9(14)13(8(10)11-12)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 209.64 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14292613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).