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

C20H15ClF6N6O2S — CID 162667358

IUPAC4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2)n2nc(C(F)(F)F)nc2n1.Cl
InChIInChI=1S/C20H14F6N6O2S.ClH/c1-11-10-16(32-18(27-11)29-17(30-32)20(24,25)26)28-13-6-8-15(9-7-13)35(33,34)31-14-4-2-12(3-5-14)19(21,22)23;/h2-10,28,31H,1H3;1H
InChIKeyVKMDRAQTNBOAGP-UHFFFAOYSA-N
MW552.89 g/mol
LogP5.44
Rot. Bonds5

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

4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 162667358) has the molecular formula C20H15ClF6N6O2S and a molecular weight of 552.89 g/mol. Its IUPAC name is 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID162667358
Molecular FormulaC20H15ClF6N6O2S
Molecular Weight552.89 g/mol
Exact Mass552.06
IUPAC Name4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2)n2nc(C(F)(F)F)nc2n1.Cl
InChIInChI=1S/C20H14F6N6O2S.ClH/c1-11-10-16(32-18(27-11)29-17(30-32)20(24,25)26)28-13-6-8-15(9-7-13)35(33,34)31-14-4-2-12(3-5-14)19(21,22)23;/h2-10,28,31H,1H3;1H
InChIKeyVKMDRAQTNBOAGP-UHFFFAOYSA-N
XLogP5.44
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (CID 162667358) is 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is Cc1cc(Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2)n2nc(C(F)(F)F)nc2n1.Cl.
What is the InChIKey of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is VKMDRAQTNBOAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6O2S.ClH/c1-11-10-16(32-18(27-11)29-17(30-32)20(24,25)26)28-13-6-8-15(9-7-13)35(33,34)31-14-4-2-12(3-5-14)19(21,22)23;/h2-10,28,31H,1H3;1H.
What are the key properties of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 552.89 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 162667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).