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

C13H16ClN3O — CID 3088271

IUPAC5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O
InChIInChI=1S/C13H16ClN3O/c1-3-9-17-13(18)16(4-2)12(15-17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyHZBQHUZXZWRDEP-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.80
Rot. Bonds4

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

5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one (PubChem CID 3088271) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one
PubChem CID3088271
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O
InChIInChI=1S/C13H16ClN3O/c1-3-9-17-13(18)16(4-2)12(15-17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyHZBQHUZXZWRDEP-UHFFFAOYSA-N
XLogP2.80
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one (CID 3088271) is 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one is CCCn1nc(-c2ccc(Cl)cc2)n(CC)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one?
The InChIKey is HZBQHUZXZWRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-9-17-13(18)16(4-2)12(15-17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one has a molecular weight of 265.74 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).