4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide

C13H8F6N6O3S — CID 56600867

IUPAC4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
SMILESO=C1CN=C(NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)N1
InChIInChI=1S/C13H8F6N6O3S/c14-12(15,16)9-22-23-10(13(17,18)19)25(9)6-1-3-7(4-2-6)29(27,28)24-11-20-5-8(26)21-11/h1-4H,5H2,(H2,20,21,24,26)
InChIKeyOWWVAEADQWMLAA-UHFFFAOYSA-N
MW442.30 g/mol
LogP1.07
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide

4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide (PubChem CID 56600867) has the molecular formula C13H8F6N6O3S and a molecular weight of 442.30 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
PubChem CID56600867
Molecular FormulaC13H8F6N6O3S
Molecular Weight442.30 g/mol
Exact Mass442.03
IUPAC Name4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide
SMILESO=C1CN=C(NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)N1
InChIInChI=1S/C13H8F6N6O3S/c14-12(15,16)9-22-23-10(13(17,18)19)25(9)6-1-3-7(4-2-6)29(27,28)24-11-20-5-8(26)21-11/h1-4H,5H2,(H2,20,21,24,26)
InChIKeyOWWVAEADQWMLAA-UHFFFAOYSA-N
XLogP1.07
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2407798
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2418288
N-(4-(N-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)sulfamoyl)phenyl)acetamide
CID 41568632
4-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]benzenesulfonamide
CID 56600865
N-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonylacetamide
CID 56600866
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-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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide (CID 56600867) is 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide is O=C1CN=C(NS(=O)(=O)c2ccc(-n3c(C(F)(F)F)nnc3C(F)(F)F)cc2)N1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide?
The InChIKey is OWWVAEADQWMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N6O3S/c14-12(15,16)9-22-23-10(13(17,18)19)25(9)6-1-3-7(4-2-6)29(27,28)24-11-20-5-8(26)21-11/h1-4H,5H2,(H2,20,21,24,26).
What are the key properties of 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide?
4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide has a molecular weight of 442.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56600867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).