N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide

C12H13Cl2F2N5O3S — CID 134121410

IUPACN-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCc1nn(-c2nc(NS(=O)(=O)C(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H13Cl2F2N5O3S/c1-5(2)25(23,24)19-9-7(13)4-8(14)10(17-9)21-12(22)20(11(15)16)6(3)18-21/h4-5,11H,1-3H3,(H,17,19)
InChIKeyGHVGAIBUKDSTIE-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.59
Rot. Bonds5

About N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide

N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide (PubChem CID 134121410) has the molecular formula C12H13Cl2F2N5O3S and a molecular weight of 416.24 g/mol. Its IUPAC name is N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide
PubChem CID134121410
Molecular FormulaC12H13Cl2F2N5O3S
Molecular Weight416.24 g/mol
Exact Mass415.01
IUPAC NameN-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCc1nn(-c2nc(NS(=O)(=O)C(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H13Cl2F2N5O3S/c1-5(2)25(23,24)19-9-7(13)4-8(14)10(17-9)21-12(22)20(11(15)16)6(3)18-21/h4-5,11H,1-3H3,(H,17,19)
InChIKeyGHVGAIBUKDSTIE-UHFFFAOYSA-N
XLogP2.59
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-Chloro-3,6-difluoropyridin-2-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 138634043
2-(6-Chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685449
2-{3,5-dichloro-6-[(difluoromethyl)sulfanyl]-2-pyridinyl}-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56693293
N-{3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-2-pyridinyl}methanesulfonamide
CID 134087872
2-[3,5-dichloro-6-(2-propynylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 134092709
2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 134093210
5-(Difluoromethyl)-4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-1,2,4-triazol-3-one
CID 134100066
N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
CID 134100067
N-[3,5-dichloro-6-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 134100068
5-Methyl-2-(3,5,6-trichloro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 134104714
2-(6-Chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134111185
2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134113287

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The IUPAC name of N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide (CID 134121410) is N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The canonical SMILES for N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide is Cc1nn(-c2nc(NS(=O)(=O)C(C)C)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The InChIKey is GHVGAIBUKDSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2N5O3S/c1-5(2)25(23,24)19-9-7(13)4-8(14)10(17-9)21-12(22)20(11(15)16)6(3)18-21/h4-5,11H,1-3H3,(H,17,19).
What are the key properties of N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide?
N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide has a molecular weight of 416.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide is sourced from PubChem (CID 134121410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).