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

C16H27N5O2 — CID 51085103

IUPACN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1
InChIInChI=1S/C16H27N5O2/c22-15(19-10-4-1-2-5-11-19)17-9-7-13-21-16(23)20-12-6-3-8-14(20)18-21/h1-13H2,(H,17,22)
InChIKeyUZLJUPILXVRFBO-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.36
Rot. Bonds4

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

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide (PubChem CID 51085103) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide
PubChem CID51085103
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1
InChIInChI=1S/C16H27N5O2/c22-15(19-10-4-1-2-5-11-19)17-9-7-13-21-16(23)20-12-6-3-8-14(20)18-21/h1-13H2,(H,17,22)
InChIKeyUZLJUPILXVRFBO-UHFFFAOYSA-N
XLogP1.36
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.36
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 N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide?
The IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide (CID 51085103) is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide is O=C(NCCCn1nc2n(c1=O)CCCC2)N1CCCCCC1.
What is the InChIKey of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide?
The InChIKey is UZLJUPILXVRFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c22-15(19-10-4-1-2-5-11-19)17-9-7-13-21-16(23)20-12-6-3-8-14(20)18-21/h1-13H2,(H,17,22).
What are the key properties of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide?
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide is sourced from PubChem (CID 51085103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).