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

C12H14ClN3O — CID 3087747

IUPAC5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O
InChIInChI=1S/C12H14ClN3O/c1-3-15-11(14-16(4-2)12(15)17)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyGLXNKHITAMTKMO-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.40
Rot. Bonds3

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

5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one (PubChem CID 3087747) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one
PubChem CID3087747
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O
InChIInChI=1S/C12H14ClN3O/c1-3-15-11(14-16(4-2)12(15)17)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3
InChIKeyGLXNKHITAMTKMO-UHFFFAOYSA-N
XLogP2.40
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.40
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-diethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one (CID 3087747) is 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one is CCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one?
The InChIKey is GLXNKHITAMTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-15-11(14-16(4-2)12(15)17)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one has a molecular weight of 251.72 g/mol, XLogP of 2.40, 3 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-diethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3087747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).