2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one

C15H19N3O — CID 3827934

IUPAC2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O
InChIInChI=1S/C15H19N3O/c1-10-5-4-6-11(2)14(10)18-12(3)16-17(15(18)19)9-13-7-8-13/h4-6,13H,7-9H2,1-3H3
InChIKeyCPXPEESXZOQYCW-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.37
Rot. Bonds3

About 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3827934) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3827934
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O
InChIInChI=1S/C15H19N3O/c1-10-5-4-6-11(2)14(10)18-12(3)16-17(15(18)19)9-13-7-8-13/h4-6,13H,7-9H2,1-3H3
InChIKeyCPXPEESXZOQYCW-UHFFFAOYSA-N
XLogP2.37
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 3827934) is 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one is Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O.
What is the InChIKey of 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is CPXPEESXZOQYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-5-4-6-11(2)14(10)18-12(3)16-17(15(18)19)9-13-7-8-13/h4-6,13H,7-9H2,1-3H3.
What are the key properties of 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 257.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3827934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).