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

C14H17N3O — CID 1473436

IUPAC2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIInChI=1S/C14H17N3O/c1-10-3-7-13(8-4-10)17-11(2)15-16(14(17)18)9-12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyYMVXZISIXMJOOQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.06
Rot. Bonds3

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

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 1473436) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID1473436
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1
InChIInChI=1S/C14H17N3O/c1-10-3-7-13(8-4-10)17-11(2)15-16(14(17)18)9-12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyYMVXZISIXMJOOQ-UHFFFAOYSA-N
XLogP2.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 1473436) is 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is YMVXZISIXMJOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-3-7-13(8-4-10)17-11(2)15-16(14(17)18)9-12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 243.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 1473436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).