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

C21H18Cl3F2N7O4S — CID 70136836

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

5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70136836) has the molecular formula C21H18Cl3F2N7O4S and a molecular weight of 608.84 g/mol. Its IUPAC name is 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 70136836
• Molecular Formula: C21H18Cl3F2N7O4S
• Molecular Weight: 608.84 g/mol
• Exact Mass: 607.02
• IUPAC Name: 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Nc1cnn(-c2ccccc2)c(=O)c1Cl
• InChI: InChI=1S/C11H10Cl2F2N4O3S.C10H8ClN3O/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;11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h3-4,10,17H,1-2H3;1-6H,12H2
• InChIKey: BKJYRTFENHYZMJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 146.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.84
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The IUPAC name of 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70136836) is 5-amino-4-chloro-2-phenylpyridazin-3-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 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for 5-amino-4-chloro-2-phenylpyridazin-3-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.Nc1cnn(-c2ccccc2)c(=O)c1Cl.

What is the InChIKey of 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is BKJYRTFENHYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O3S.C10H8ClN3O/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;11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h3-4,10,17H,1-2H3;1-6H,12H2.

What are the key properties of 5-amino-4-chloro-2-phenylpyridazin-3-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

5-amino-4-chloro-2-phenylpyridazin-3-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 608.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-chloro-2-phenylpyridazin-3-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 70136836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).