N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

C15H14F3N5O3S — CID 19833541

IUPACN-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCCOc1cc(CF)nc2nc(S(=O)(=O)Nc3c(F)ccc(C)c3F)nn12
InChIInChI=1S/C15H14F3N5O3S/c1-3-26-11-6-9(7-16)19-14-20-15(21-23(11)14)27(24,25)22-13-10(17)5-4-8(2)12(13)18/h4-6,22H,3,7H2,1-2H3
InChIKeyXKCCRWXBELCVEL-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.38
Rot. Bonds6

About N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (PubChem CID 19833541) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
PubChem CID19833541
Molecular FormulaC15H14F3N5O3S
Molecular Weight401.37 g/mol
Exact Mass401.08
IUPAC NameN-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
SMILESCCOc1cc(CF)nc2nc(S(=O)(=O)Nc3c(F)ccc(C)c3F)nn12
InChIInChI=1S/C15H14F3N5O3S/c1-3-26-11-6-9(7-16)19-14-20-15(21-23(11)14)27(24,25)22-13-10(17)5-4-8(2)12(13)18/h4-6,22H,3,7H2,1-2H3
InChIKeyXKCCRWXBELCVEL-UHFFFAOYSA-N
XLogP2.38
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The IUPAC name of N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide (CID 19833541) is N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The canonical SMILES for N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is CCOc1cc(CF)nc2nc(S(=O)(=O)Nc3c(F)ccc(C)c3F)nn12.
What is the InChIKey of N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
The InChIKey is XKCCRWXBELCVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c1-3-26-11-6-9(7-16)19-14-20-15(21-23(11)14)27(24,25)22-13-10(17)5-4-8(2)12(13)18/h4-6,22H,3,7H2,1-2H3.
What are the key properties of N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide?
N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide has a molecular weight of 401.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-3-methylphenyl)-7-ethoxy-5-(fluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 19833541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).