2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one

C18H17FN4O2 — CID 134291527

IUPAC2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2Cc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H17FN4O2/c1-12-9-15(25-2)7-8-16(12)21-18-22-17(24)10-20-23(18)11-13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22,24)
InChIKeyCLVSNKDKBNVTOC-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.89
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one

2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (PubChem CID 134291527) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
PubChem CID134291527
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)cnn2Cc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H17FN4O2/c1-12-9-15(25-2)7-8-16(12)21-18-22-17(24)10-20-23(18)11-13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22,24)
InChIKeyCLVSNKDKBNVTOC-UHFFFAOYSA-N
XLogP2.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

SARS-CoV-2 3CLpro-IN-2
CID 162533922
5-(4-Methoxy-2-methylanilino)-1-methyl-3-phenyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-one
CID 139421623
6-methoxy-3-[(5-oxo-1-phenyl-1,2,4-triazol-4-yl)methyl]-1H-quinolin-2-one
CID 168299362
3-(4,5-Dimethoxy-2-methylanilino)-6-(fluoromethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290170
1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290227
2-[(3,5-Difluorophenyl)methyl]-3-(4,5-dimethoxy-2-methylanilino)-6-methyl-1,2,4-triazin-5-one
CID 134290245
3-(4,5-Dimethoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290255
2-(2-Ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290281
1-Benzyl-2-[4-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290397
1-[(3,4-Difluorophenyl)methyl]-2-(2-ethyl-4-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134290511
2-[4-(Difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290517
2-(2-Ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290558

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one (CID 134291527) is 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is COc1ccc(Nc2nc(=O)cnn2Cc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is CLVSNKDKBNVTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-12-9-15(25-2)7-8-16(12)21-18-22-17(24)10-20-23(18)11-13-3-5-14(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22,24).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one?
2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 340.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 134291527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).