N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine

C19H15F3N6O — CID 57398621

IUPACN-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
SMILESFC(F)(F)Oc1cccc(-n2nnc3ccc(NCCc4cccnc4)nc32)c1
InChIInChI=1S/C19H15F3N6O/c20-19(21,22)29-15-5-1-4-14(11-15)28-18-16(26-27-28)6-7-17(25-18)24-10-8-13-3-2-9-23-12-13/h1-7,9,11-12H,8,10H2,(H,24,25)
InChIKeyIDGDWFBVXGQVKE-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.76
Rot. Bonds6

About N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine

N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine (PubChem CID 57398621) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound NameN-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
PubChem CID57398621
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC NameN-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
SMILESFC(F)(F)Oc1cccc(-n2nnc3ccc(NCCc4cccnc4)nc32)c1
InChIInChI=1S/C19H15F3N6O/c20-19(21,22)29-15-5-1-4-14(11-15)28-18-16(26-27-28)6-7-17(25-18)24-10-8-13-3-2-9-23-12-13/h1-7,9,11-12H,8,10H2,(H,24,25)
InChIKeyIDGDWFBVXGQVKE-UHFFFAOYSA-N
XLogP3.76
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine (CID 57398621) is N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine is FC(F)(F)Oc1cccc(-n2nnc3ccc(NCCc4cccnc4)nc32)c1.
What is the InChIKey of N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine?
The InChIKey is IDGDWFBVXGQVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c20-19(21,22)29-15-5-1-4-14(11-15)28-18-16(26-27-28)6-7-17(25-18)24-10-8-13-3-2-9-23-12-13/h1-7,9,11-12H,8,10H2,(H,24,25).
What are the key properties of N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine?
N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine has a molecular weight of 400.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylethyl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 57398621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).