4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

C13H17N3O — CID 71011648

IUPAC4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C13H17N3O/c1-4-15-11(3)14-16(13(15)17)9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyFPIILLVYKQNWCL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.73
Rot. Bonds3

About 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 71011648) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID71011648
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C13H17N3O/c1-4-15-11(3)14-16(13(15)17)9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyFPIILLVYKQNWCL-UHFFFAOYSA-N
XLogP1.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 71011648) is 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is CCn1c(C)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is FPIILLVYKQNWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-15-11(3)14-16(13(15)17)9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).