1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

C19H21F3N6O2 — CID 86876885

IUPAC1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(OCC(F)(F)F)nc1)c1nnc2ccccn12
InChIInChI=1S/C19H21F3N6O2/c1-2-5-14(17-27-26-15-6-3-4-9-28(15)17)25-18(29)24-11-13-7-8-16(23-10-13)30-12-19(20,21)22/h3-4,6-10,14H,2,5,11-12H2,1H3,(H2,24,25,29)
InChIKeyWFRGZFVRZYIMFT-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.41
Rot. Bonds8

About 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (PubChem CID 86876885) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
PubChem CID86876885
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(OCC(F)(F)F)nc1)c1nnc2ccccn12
InChIInChI=1S/C19H21F3N6O2/c1-2-5-14(17-27-26-15-6-3-4-9-28(15)17)25-18(29)24-11-13-7-8-16(23-10-13)30-12-19(20,21)22/h3-4,6-10,14H,2,5,11-12H2,1H3,(H2,24,25,29)
InChIKeyWFRGZFVRZYIMFT-UHFFFAOYSA-N
XLogP3.41
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86876888
1-ethyl-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 95317728
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86876901
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86903088
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
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 51103792
1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112816056
1-benzyl-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47012876
(2S)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943795
tert-butyl N-[4-oxo-4-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylamino]butyl]carbamate
CID 60614861
(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid
CID 154786571
1-[(4-fluoro-3-methylphenyl)methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 42954367

Frequently Asked Questions

What is the IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (CID 86876885) is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is CCCC(NC(=O)NCc1ccc(OCC(F)(F)F)nc1)c1nnc2ccccn12.
What is the InChIKey of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is WFRGZFVRZYIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-2-5-14(17-27-26-15-6-3-4-9-28(15)17)25-18(29)24-11-13-7-8-16(23-10-13)30-12-19(20,21)22/h3-4,6-10,14H,2,5,11-12H2,1H3,(H2,24,25,29).
What are the key properties of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea has a molecular weight of 422.41 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 86876885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).