N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C17H17F3N6O2S — CID 118324699

IUPACN-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CCS(C)(=O)=O)nn2)c1
InChIInChI=1S/C17H17F3N6O2S/c1-11-7-12(14-10-26(25-24-14)5-6-29(2,27)28)9-13(8-11)22-16-21-4-3-15(23-16)17(18,19)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,23)
InChIKeyPGYFLCQKLWCQJE-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.85
Rot. Bonds6

About N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118324699) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118324699
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC NameN-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CCS(C)(=O)=O)nn2)c1
InChIInChI=1S/C17H17F3N6O2S/c1-11-7-12(14-10-26(25-24-14)5-6-29(2,27)28)9-13(8-11)22-16-21-4-3-15(23-16)17(18,19)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,23)
InChIKeyPGYFLCQKLWCQJE-UHFFFAOYSA-N
XLogP2.85
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
CID 118324632
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
CID 118324470
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl]amino]ethanesulfonamide
CID 118126864
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
N-[3-methyl-5-[6-[(1-methylpyrazol-4-yl)methylamino]-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118092944

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118324699) is N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CCS(C)(=O)=O)nn2)c1.
What is the InChIKey of N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PGYFLCQKLWCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-11-7-12(14-10-26(25-24-14)5-6-29(2,27)28)9-13(8-11)22-16-21-4-3-15(23-16)17(18,19)20/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,23).
What are the key properties of N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 426.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118324699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).