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

C11H13N3O — CID 115774450

IUPAC4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1ncn(C)c1=O
InChIInChI=1S/C11H13N3O/c1-9-5-3-4-6-10(9)7-14-11(15)13(2)8-12-14/h3-6,8H,7H2,1-2H3
InChIKeyRTLCCWPWKZFGJK-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.94
Rot. Bonds2

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

4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 115774450) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID115774450
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1ncn(C)c1=O
InChIInChI=1S/C11H13N3O/c1-9-5-3-4-6-10(9)7-14-11(15)13(2)8-12-14/h3-6,8H,7H2,1-2H3
InChIKeyRTLCCWPWKZFGJK-UHFFFAOYSA-N
XLogP0.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774414
4-methyl-2-[(2-methylphenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
CID 121116951
2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774452
2-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 119089149
5-chloro-3,4-dimethyl-1-[(2-methylphenyl)methyl]pyrazole
CID 66015296
5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-amine
CID 7017840
[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 66437469
1-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
CID 107384235
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
4-methyl-2-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 115773684
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116
[5-amino-1-[(2-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 115069601

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 115774450) is 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one is Cc1ccccc1Cn1ncn(C)c1=O.
What is the InChIKey of 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is RTLCCWPWKZFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-9-5-3-4-6-10(9)7-14-11(15)13(2)8-12-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 203.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 115774450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).