2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide

C17H22N4O2 — CID 75526905

IUPAC2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCC2)NCCCc1ccccc1
InChIInChI=1S/C17H22N4O2/c22-16(18-11-6-9-14-7-2-1-3-8-14)13-21-17(23)20-12-5-4-10-15(20)19-21/h1-3,7-8H,4-6,9-13H2,(H,18,22)
InChIKeyGBGFDHSMAIQGMP-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.13
Rot. Bonds6

About 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide

2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 75526905) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide
PubChem CID75526905
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCC2)NCCCc1ccccc1
InChIInChI=1S/C17H22N4O2/c22-16(18-11-6-9-14-7-2-1-3-8-14)13-21-17(23)20-12-5-4-10-15(20)19-21/h1-3,7-8H,4-6,9-13H2,(H,18,22)
InChIKeyGBGFDHSMAIQGMP-UHFFFAOYSA-N
XLogP1.13
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide (CID 75526905) is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide is O=C(Cn1nc2n(c1=O)CCCC2)NCCCc1ccccc1.
What is the InChIKey of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is GBGFDHSMAIQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16(18-11-6-9-14-7-2-1-3-8-14)13-21-17(23)20-12-5-4-10-15(20)19-21/h1-3,7-8H,4-6,9-13H2,(H,18,22).
What are the key properties of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide?
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 314.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 75526905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).