1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

C18H19F3N4O2 — CID 119106619

IUPAC1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2nnc3ccccn23)ccc1OCC(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c1-2-26-15-9-13(6-7-14(15)27-12-18(19,20)21)10-22-11-17-24-23-16-5-3-4-8-25(16)17/h3-9,22H,2,10-12H2,1H3
InChIKeyZXJNKVOXRLXZHG-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.36
Rot. Bonds8

About 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (PubChem CID 119106619) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
PubChem CID119106619
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCCOc1cc(CNCc2nnc3ccccn23)ccc1OCC(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c1-2-26-15-9-13(6-7-14(15)27-12-18(19,20)21)10-22-11-17-24-23-16-5-3-4-8-25(16)17/h3-9,22H,2,10-12H2,1H3
InChIKeyZXJNKVOXRLXZHG-UHFFFAOYSA-N
XLogP3.36
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 119106543
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(furan-2-ylmethyl)methanamine
CID 119106566
N-[(2,5-difluorophenyl)methyl]-1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119123734
1-(6-methoxy-3-pyridinyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 114936363
3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide
CID 119106804
N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 119164163
1-pyridin-4-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711073
[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 28561734
N-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 119106608
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111013167
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
(2S)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943795

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (CID 119106619) is 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is CCOc1cc(CNCc2nnc3ccccn23)ccc1OCC(F)(F)F.
What is the InChIKey of 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The InChIKey is ZXJNKVOXRLXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-2-26-15-9-13(6-7-14(15)27-12-18(19,20)21)10-22-11-17-24-23-16-5-3-4-8-25(16)17/h3-9,22H,2,10-12H2,1H3.
What are the key properties of 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine has a molecular weight of 380.37 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 119106619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).