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

C11H12ClN3O — CID 3087353

IUPAC5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C11H12ClN3O/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyADCONTZNUSIGEG-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.92
Rot. Bonds2

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

5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 3087353) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one
PubChem CID3087353
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C11H12ClN3O/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyADCONTZNUSIGEG-UHFFFAOYSA-N
XLogP1.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.92
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-ethyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one (CID 3087353) is 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one is CCn1nc(-c2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ADCONTZNUSIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 237.69 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3087353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).