N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride

C20H18ClF3N6O2S — CID 162665410

IUPACN-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl
InChIInChI=1S/C20H17F3N6O2S.ClH/c1-12-3-5-15(6-4-12)28-32(30,31)16-9-7-14(8-10-16)25-17-11-13(2)24-19-26-18(20(21,22)23)27-29(17)19;/h3-11,25,28H,1-2H3;1H
InChIKeySNHLDJRAQRFVOF-UHFFFAOYSA-N
MW498.92 g/mol
LogP4.73
Rot. Bonds5

About N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride

N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride (PubChem CID 162665410) has the molecular formula C20H18ClF3N6O2S and a molecular weight of 498.92 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
PubChem CID162665410
Molecular FormulaC20H18ClF3N6O2S
Molecular Weight498.92 g/mol
Exact Mass498.09
IUPAC NameN-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl
InChIInChI=1S/C20H17F3N6O2S.ClH/c1-12-3-5-15(6-4-12)28-32(30,31)16-9-7-14(8-10-16)25-17-11-13(2)24-19-26-18(20(21,22)23)27-29(17)19;/h3-11,25,28H,1-2H3;1H
InChIKeySNHLDJRAQRFVOF-UHFFFAOYSA-N
XLogP4.73
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-naphthalen-2-ylbenzenesulfonamide;hydrochloride
CID 162651563
N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 10041521
7-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
CID 23606404
2-(1,1-difluoroethyl)-5-methyl-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71079216
N-(2,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71595069
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 36591359
5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741597
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
5-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133332136
N-(3-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347854
5-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453467

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride (CID 162665410) is N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride is Cc1ccc(NS(=O)(=O)c2ccc(Nc3cc(C)nc4nc(C(F)(F)F)nn34)cc2)cc1.Cl.
What is the InChIKey of N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
The InChIKey is SNHLDJRAQRFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S.ClH/c1-12-3-5-15(6-4-12)28-32(30,31)16-9-7-14(8-10-16)25-17-11-13(2)24-19-26-18(20(21,22)23)27-29(17)19;/h3-11,25,28H,1-2H3;1H.
What are the key properties of N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride?
N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride has a molecular weight of 498.92 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 162665410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).