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

C10H10ClN3O — CID 3087746

IUPAC5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C10H10ClN3O/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyLYZHFSRFSDDCNY-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.44
Rot. Bonds1

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

5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 3087746) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID3087746
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C10H10ClN3O/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyLYZHFSRFSDDCNY-UHFFFAOYSA-N
XLogP1.44
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 3087746) is 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(-c2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is LYZHFSRFSDDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-13-9(12-14(2)10(13)15)7-3-5-8(11)6-4-7/h3-6H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 223.66 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).