1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide

C15H13ClF2N6O4S — CID 14514435

IUPAC1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide
SMILESCOc1cc(Cl)nc(-n2cnc(S(=O)(=O)Nc3c(C)cccc3OC(F)F)n2)n1
InChIInChI=1S/C15H13ClF2N6O4S/c1-8-4-3-5-9(28-13(17)18)12(8)23-29(25,26)15-19-7-24(22-15)14-20-10(16)6-11(21-14)27-2/h3-7,13,23H,1-2H3
InChIKeyOEYPZMINJYQBKS-UHFFFAOYSA-N
MW446.82 g/mol
LogP2.43
Rot. Bonds7

About 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide

1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide (PubChem CID 14514435) has the molecular formula C15H13ClF2N6O4S and a molecular weight of 446.82 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide
PubChem CID14514435
Molecular FormulaC15H13ClF2N6O4S
Molecular Weight446.82 g/mol
Exact Mass446.04
IUPAC Name1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide
SMILESCOc1cc(Cl)nc(-n2cnc(S(=O)(=O)Nc3c(C)cccc3OC(F)F)n2)n1
InChIInChI=1S/C15H13ClF2N6O4S/c1-8-4-3-5-9(28-13(17)18)12(8)23-29(25,26)15-19-7-24(22-15)14-20-10(16)6-11(21-14)27-2/h3-7,13,23H,1-2H3
InChIKeyOEYPZMINJYQBKS-UHFFFAOYSA-N
XLogP2.43
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide (CID 14514435) is 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide is COc1cc(Cl)nc(-n2cnc(S(=O)(=O)Nc3c(C)cccc3OC(F)F)n2)n1.
What is the InChIKey of 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide?
The InChIKey is OEYPZMINJYQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N6O4S/c1-8-4-3-5-9(28-13(17)18)12(8)23-29(25,26)15-19-7-24(22-15)14-20-10(16)6-11(21-14)27-2/h3-7,13,23H,1-2H3.
What are the key properties of 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide?
1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide has a molecular weight of 446.82 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxypyrimidin-2-yl)-N-[2-(difluoromethoxy)-6-methylphenyl]-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 14514435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).