N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

C21H16F3N5 — CID 57339855

IUPACN-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5/c1-14-6-7-16(12-18(14)21(22,23)24)29-13-26-20(28-29)17-4-2-3-5-19(17)27-15-8-10-25-11-9-15/h2-13H,1H3,(H,25,27)
InChIKeyXIQNUKOQLDGCSA-UHFFFAOYSA-N
MW395.39 g/mol
LogP5.40
Rot. Bonds4

About N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (PubChem CID 57339855) has the molecular formula C21H16F3N5 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
PubChem CID57339855
Molecular FormulaC21H16F3N5
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC NameN-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5/c1-14-6-7-16(12-18(14)21(22,23)24)29-13-26-20(28-29)17-4-2-3-5-19(17)27-15-8-10-25-11-9-15/h2-13H,1H3,(H,25,27)
InChIKeyXIQNUKOQLDGCSA-UHFFFAOYSA-N
XLogP5.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ML323
CID 60167849
5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 660996
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
N-(3,4-dimethylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 777184
Pyrazolo[1,5-b]pyridazine deriv. 58
CID 6539400
Pyrazolo[1,5-b]pyridazine deriv. 88
CID 6539430
N-(2-naphthyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 24882111
5,6-dimethyl-N-(2-naphthyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 24882112
5-ethyl-N-(2-naphthyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 24882196
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
n3-[4-(1-Methyl-piperidin-4-yl)-phenyl]-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine
CID 56593836
3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56593837

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (CID 57339855) is N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is Cc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1C(F)(F)F.
What is the InChIKey of N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The InChIKey is XIQNUKOQLDGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5/c1-14-6-7-16(12-18(14)21(22,23)24)29-13-26-20(28-29)17-4-2-3-5-19(17)27-15-8-10-25-11-9-15/h2-13H,1H3,(H,25,27).
What are the key properties of N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine has a molecular weight of 395.39 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 57339855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).