1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

C15H12F3N5OS — CID 87010332

IUPAC1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1nnc2ccccn12)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)25-11-6-2-1-5-10(11)20-14(24)19-9-13-22-21-12-7-3-4-8-23(12)13/h1-8H,9H2,(H2,19,20,24)
InChIKeyAIVIOJJLLIBQJM-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.66
Rot. Bonds4

About 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 87010332) has the molecular formula C15H12F3N5OS and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID87010332
Molecular FormulaC15H12F3N5OS
Molecular Weight367.36 g/mol
Exact Mass367.07
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1nnc2ccccn12)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H12F3N5OS/c16-15(17,18)25-11-6-2-1-5-10(11)20-14(24)19-9-13-22-21-12-7-3-4-8-23(12)13/h1-8H,9H2,(H2,19,20,24)
InChIKeyAIVIOJJLLIBQJM-UHFFFAOYSA-N
XLogP3.66
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea with MolForge

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Related Compounds

1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010339
1-(3,4-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 51290333
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 74232081
1-(5-methyl-1,2-oxazol-3-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 47139422
(2S)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943795
2-(aminomethyl)-2-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 115432363
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 111573146
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
3-(phenylcarbamoylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9451649
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 87010347
1-naphthalen-1-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 18144687
1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 86988197

Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (CID 87010332) is 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCc1nnc2ccccn12)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is AIVIOJJLLIBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5OS/c16-15(17,18)25-11-6-2-1-5-10(11)20-14(24)19-9-13-22-21-12-7-3-4-8-23(12)13/h1-8H,9H2,(H2,19,20,24).
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 367.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 87010332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).