N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C16H13F3N4O5S — CID 68786143

IUPACN-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n[nH]c(=O)n3c2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O5S/c1-29(26,27)11-4-2-9(12(6-11)28-16(17,18)19)7-20-14(24)10-3-5-13-21-22-15(25)23(13)8-10/h2-6,8H,7H2,1H3,(H,20,24)(H,22,25)
InChIKeyIGECQJFSHRHRDS-UHFFFAOYSA-N
MW430.36 g/mol
LogP1.25
Rot. Bonds5

About N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 68786143) has the molecular formula C16H13F3N4O5S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID68786143
Molecular FormulaC16H13F3N4O5S
Molecular Weight430.36 g/mol
Exact Mass430.06
IUPAC NameN-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc3n[nH]c(=O)n3c2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O5S/c1-29(26,27)11-4-2-9(12(6-11)28-16(17,18)19)7-20-14(24)10-3-5-13-21-22-15(25)23(13)8-10/h2-6,8H,7H2,1H3,(H,20,24)(H,22,25)
InChIKeyIGECQJFSHRHRDS-UHFFFAOYSA-N
XLogP1.25
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 68786143) is N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccc3n[nH]c(=O)n3c2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is IGECQJFSHRHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O5S/c1-29(26,27)11-4-2-9(12(6-11)28-16(17,18)19)7-20-14(24)10-3-5-13-21-22-15(25)23(13)8-10/h2-6,8H,7H2,1H3,(H,20,24)(H,22,25).
What are the key properties of N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 430.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 68786143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).