N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide

C12H8F6N4O3S — CID 56600866

IUPACN-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N4O3S/c1-6(23)21-26(24,25)8-4-2-7(3-5-8)22-9(11(13,14)15)19-20-10(22)12(16,17)18/h2-5H,1H3,(H,21,23)
InChIKeyAESODWXBKFPMMP-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.13
Rot. Bonds3

About N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide

N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide (PubChem CID 56600866) has the molecular formula C12H8F6N4O3S and a molecular weight of 402.28 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
PubChem CID56600866
Molecular FormulaC12H8F6N4O3S
Molecular Weight402.28 g/mol
Exact Mass402.02
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N4O3S/c1-6(23)21-26(24,25)8-4-2-7(3-5-8)22-9(11(13,14)15)19-20-10(22)12(16,17)18/h2-5H,1H3,(H,21,23)
InChIKeyAESODWXBKFPMMP-UHFFFAOYSA-N
XLogP2.13
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
4-[5-Amino-3-(hydrazinecarbonyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 155547507
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2418288
4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]benzenesulfonamide
CID 56600865
4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
CID 56600867
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexyl-urea
CID 56601071
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-urea
CID 56601072
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(4-chlorophenyl)urea
CID 56601073
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-methyl-thiourea
CID 56601074
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-cyclohexyl-thiourea
CID 56601075
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenyl-thiourea
CID 56601076
1-[4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-(p-tolyl)thiourea
CID 56601266

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide (CID 56600866) is N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-n2c(C(F)(F)F)nnc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide?
The InChIKey is AESODWXBKFPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O3S/c1-6(23)21-26(24,25)8-4-2-7(3-5-8)22-9(11(13,14)15)19-20-10(22)12(16,17)18/h2-5H,1H3,(H,21,23).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide?
N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide has a molecular weight of 402.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 56600866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).