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

C16H16N4O — CID 121116951

IUPAC4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1nc(-c2ccccn2)n(C)c1=O
InChIInChI=1S/C16H16N4O/c1-12-7-3-4-8-13(12)11-20-16(21)19(2)15(18-20)14-9-5-6-10-17-14/h3-10H,11H2,1-2H3
InChIKeyZRPNZISWBQPTTM-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.00
Rot. Bonds3

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

4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one (PubChem CID 121116951) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
PubChem CID121116951
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1nc(-c2ccccn2)n(C)c1=O
InChIInChI=1S/C16H16N4O/c1-12-7-3-4-8-13(12)11-20-16(21)19(2)15(18-20)14-9-5-6-10-17-14/h3-10H,11H2,1-2H3
InChIKeyZRPNZISWBQPTTM-UHFFFAOYSA-N
XLogP2.00
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one (CID 121116951) is 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one is Cc1ccccc1Cn1nc(-c2ccccn2)n(C)c1=O.
What is the InChIKey of 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZRPNZISWBQPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-7-3-4-8-13(12)11-20-16(21)19(2)15(18-20)14-9-5-6-10-17-14/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one?
4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121116951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).