4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C21H20Cl2F2N8O4S — CID 70135522

IUPAC4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Cc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C11H10Cl2F2N4O3S.C10H10N4O/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h3-4,10,17H,1-2H3;2-6H,11H2,1H3
InChIKeyIJQWSBVEJPIEIJ-UHFFFAOYSA-N
MW589.41 g/mol
LogP2.74
Rot. Bonds5

About 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70135522) has the molecular formula C21H20Cl2F2N8O4S and a molecular weight of 589.41 g/mol. Its IUPAC name is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID70135522
Molecular FormulaC21H20Cl2F2N8O4S
Molecular Weight589.41 g/mol
Exact Mass588.07
IUPAC Name4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Cc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C11H10Cl2F2N4O3S.C10H10N4O/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h3-4,10,17H,1-2H3;2-6H,11H2,1H3
InChIKeyIJQWSBVEJPIEIJ-UHFFFAOYSA-N
XLogP2.74
TPSA159.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70135522) is 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Cc1nnc(-c2ccccc2)c(=O)n1N.
What is the InChIKey of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is IJQWSBVEJPIEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O3S.C10H10N4O/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h3-4,10,17H,1-2H3;2-6H,11H2,1H3.
What are the key properties of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 589.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70135522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).