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

C11H11Cl2F2N5O3S — CID 134100067

IUPACN-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2F2N5O3S/c1-3-24(22,23)18-8-5(12)4-6(13)9(16-8)20-11(21)19(2)10(17-20)7(14)15/h4,7H,3H2,1-2H3,(H,16,18)
InChIKeyHQFUHWYJVAIJCR-UHFFFAOYSA-N
MW402.21 g/mol
LogP1.97
Rot. Bonds5

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

N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide (PubChem CID 134100067) has the molecular formula C11H11Cl2F2N5O3S and a molecular weight of 402.21 g/mol. Its IUPAC name is N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
PubChem CID134100067
Molecular FormulaC11H11Cl2F2N5O3S
Molecular Weight402.21 g/mol
Exact Mass400.99
IUPAC NameN-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2F2N5O3S/c1-3-24(22,23)18-8-5(12)4-6(13)9(16-8)20-11(21)19(2)10(17-20)7(14)15/h4,7H,3H2,1-2H3,(H,16,18)
InChIKeyHQFUHWYJVAIJCR-UHFFFAOYSA-N
XLogP1.97
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide (CID 134100067) is N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is HQFUHWYJVAIJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2N5O3S/c1-3-24(22,23)18-8-5(12)4-6(13)9(16-8)20-11(21)19(2)10(17-20)7(14)15/h4,7H,3H2,1-2H3,(H,16,18).
What are the key properties of N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide?
N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 402.21 g/mol, XLogP of 1.97, 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-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 134100067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).