1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea

C13H20F3N5O2 — CID 100904565

IUPAC1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)NCCC(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c14-13(15,16)5-7-18-11(22)17-6-3-9-21-12(23)20-8-2-1-4-10(20)19-21/h1-9H2,(H2,17,18,22)
InChIKeyYGKCJSDDOQLLBO-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea

1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 100904565) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID100904565
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)NCCC(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c14-13(15,16)5-7-18-11(22)17-6-3-9-21-12(23)20-8-2-1-4-10(20)19-21/h1-9H2,(H2,17,18,22)
InChIKeyYGKCJSDDOQLLBO-UHFFFAOYSA-N
XLogP1.02
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea with MolForge

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Related Compounds

2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-one
CID 39869105
1-[3-(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea
CID 47236064
2-(2,2-difluoroethyl)-4-ethyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56722975
4-(2,2-difluoroethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboxamide
CID 49125700
4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50984828
2-[2-(2,2,2-Trifluoroethylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155921
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157264
2-(3,3,3-Trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272131
1-Ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-(3,3,3-trifluoropropyl)urea
CID 72150389
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide
CID 94516682
2-(2,2-difluoroethyl)-4-ethyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230789
2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea (CID 100904565) is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea is O=C(NCCCn1nc2n(c1=O)CCCC2)NCCC(F)(F)F.
What is the InChIKey of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is YGKCJSDDOQLLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c14-13(15,16)5-7-18-11(22)17-6-3-9-21-12(23)20-8-2-1-4-10(20)19-21/h1-9H2,(H2,17,18,22).
What are the key properties of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea?
1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 335.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 100904565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).