1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C19H20F3N5O2 — CID 86876901

IUPAC1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccccc1OC(F)(F)F)c1nnc2ccccn12
InChIInChI=1S/C19H20F3N5O2/c1-2-7-14(17-26-25-16-10-5-6-11-27(16)17)24-18(28)23-12-13-8-3-4-9-15(13)29-19(20,21)22/h3-6,8-11,14H,2,7,12H2,1H3,(H2,23,24,28)
InChIKeyXGPZZDFUJHKRIV-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.97
Rot. Bonds7

About 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 86876901) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID86876901
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCCCC(NC(=O)NCc1ccccc1OC(F)(F)F)c1nnc2ccccn12
InChIInChI=1S/C19H20F3N5O2/c1-2-7-14(17-26-25-16-10-5-6-11-27(16)17)24-18(28)23-12-13-8-3-4-9-15(13)29-19(20,21)22/h3-6,8-11,14H,2,7,12H2,1H3,(H2,23,24,28)
InChIKeyXGPZZDFUJHKRIV-UHFFFAOYSA-N
XLogP3.97
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 86876885
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86903088
1-[(2R)-1-pyrazol-1-ylpropan-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 94028861
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 51103792
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-(1-hydroxypentan-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 111454167
tert-butyl N-[4-oxo-4-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylamino]butyl]carbamate
CID 60614861
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111016223
2-(2-ethylphenoxy)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55458850
1-(2-hydroxypentyl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 111337892
1-benzyl-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47012876

Frequently Asked Questions

What is the IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 86876901) is 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is CCCC(NC(=O)NCc1ccccc1OC(F)(F)F)c1nnc2ccccn12.
What is the InChIKey of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is XGPZZDFUJHKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-2-7-14(17-26-25-16-10-5-6-11-27(16)17)24-18(28)23-12-13-8-3-4-9-15(13)29-19(20,21)22/h3-6,8-11,14H,2,7,12H2,1H3,(H2,23,24,28).
What are the key properties of 1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 407.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 86876901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).