4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide

C24H21F3N4O6S2 — CID 171977994

IUPAC4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C2=C(O)N(S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3C(F)(F)F)N2)cc1
InChIInChI=1S/C24H21F3N4O6S2/c1-15-7-11-17(12-8-15)38(34,35)29-22(32)21-23(33)31(39(36,37)18-13-9-16(2)10-14-18)30(28-21)20-6-4-3-5-19(20)24(25,26)27/h3-14,28,33H,1-2H3,(H,29,32)
InChIKeyOOSMMNNYEPCQND-UHFFFAOYSA-N
MW582.58 g/mol
LogP3.48
Rot. Bonds6

About 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide

4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide (PubChem CID 171977994) has the molecular formula C24H21F3N4O6S2 and a molecular weight of 582.58 g/mol. Its IUPAC name is 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide
PubChem CID171977994
Molecular FormulaC24H21F3N4O6S2
Molecular Weight582.58 g/mol
Exact Mass582.09
IUPAC Name4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C2=C(O)N(S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3C(F)(F)F)N2)cc1
InChIInChI=1S/C24H21F3N4O6S2/c1-15-7-11-17(12-8-15)38(34,35)29-22(32)21-23(33)31(39(36,37)18-13-9-16(2)10-14-18)30(28-21)20-6-4-3-5-19(20)24(25,26)27/h3-14,28,33H,1-2H3,(H,29,32)
InChIKeyOOSMMNNYEPCQND-UHFFFAOYSA-N
XLogP3.48
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-N-(4-methoxyphenyl)sulfonyl-1-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453291
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
2-[(4-methylphenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 2841182
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
4-methyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5414860
5-chloro-N-(3-chlorophenyl)sulfonyl-1-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453335
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
CID 30886860
2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242784
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 20933690
3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2811639

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide?
The IUPAC name of 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide (CID 171977994) is 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide.
What is the SMILES notation for 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide?
The canonical SMILES for 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)C2=C(O)N(S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3C(F)(F)F)N2)cc1.
What is the InChIKey of 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide?
The InChIKey is OOSMMNNYEPCQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O6S2/c1-15-7-11-17(12-8-15)38(34,35)29-22(32)21-23(33)31(39(36,37)18-13-9-16(2)10-14-18)30(28-21)20-6-4-3-5-19(20)24(25,26)27/h3-14,28,33H,1-2H3,(H,29,32).
What are the key properties of 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide?
4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,3-bis-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1H-triazole-5-carboxamide is sourced from PubChem (CID 171977994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).