N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid

C19H16Cl2F2N4O7S — CID 67113603

IUPACN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10Cl2F2N4O3S.C8H6O4/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;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,10,17H,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyZQBMIGJQCDKCBS-UHFFFAOYSA-N
MW553.33 g/mol
LogP3.50
Rot. Bonds6

About N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid

N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid (PubChem CID 67113603) has the molecular formula C19H16Cl2F2N4O7S and a molecular weight of 553.33 g/mol. Its IUPAC name is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid.

Molecular Properties

Compound NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid
PubChem CID67113603
Molecular FormulaC19H16Cl2F2N4O7S
Molecular Weight553.33 g/mol
Exact Mass552.01
IUPAC NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10Cl2F2N4O3S.C8H6O4/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;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,10,17H,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyZQBMIGJQCDKCBS-UHFFFAOYSA-N
XLogP3.50
TPSA160.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.33
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (E)-2-[2-[[1-[2,4-dichloro-5-(methanesulfonamido)phenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-3-methoxyprop-2-enoate
CID 76334221
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
CID 89395756

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid?
The IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid (CID 67113603) is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid.
What is the SMILES notation for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid?
The canonical SMILES for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid is Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid?
The InChIKey is ZQBMIGJQCDKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O3S.C8H6O4/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;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,10,17H,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid?
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid has a molecular weight of 553.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;phthalic acid is sourced from PubChem (CID 67113603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).