7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C22H21F3N6O — CID 155112981

IUPAC7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2OC(F)(F)F)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)32-18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31)
InChIKeyMKZGVFBEHWLYKU-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.15
Rot. Bonds8

About 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155112981) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155112981
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2OC(F)(F)F)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)32-18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31)
InChIKeyMKZGVFBEHWLYKU-UHFFFAOYSA-N
XLogP4.15
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
3H-1,2,3-Triazolo[4,5-b]pyridin-5-amine, 7-methoxy-N-(4-piperidinylmethyl)-3-[3-(trifluoromethoxy)phenyl]-
CID 53372790
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine
CID 11754146
2-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-1H-benzimidazole
CID 10268039
4-[5-[(4-Fluorophenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]phenol
CID 53372414
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372416
(1-Methyl-piperidin-4-ylmethyl)-[3-(3-trifluoromethoxy-phenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl]-amine
CID 53372540
5-(2,7-Diazaspiro[3.5]nonan-2-yl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridine
CID 53372544
6-chloro-N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372668
N-(7-azaspiro[3.5]nonan-2-yl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372669
N-(7-azaspiro[3.5]nonan-2-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372670

Frequently Asked Questions

What is the IUPAC name of 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 155112981) is 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCNCc2ccccc2OC(F)(F)F)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is MKZGVFBEHWLYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)32-18-9-5-4-8-15(18)13-27-11-10-16(14-6-2-1-3-7-14)17-12-19(26)28-21-20(17)29-31-30-21/h1-9,12,16,27H,10-11,13H2,(H3,26,28,29,30,31).
What are the key properties of 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 442.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155112981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).