N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C17H28N4O3 — CID 118766023

IUPACN-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCn1nc2n(c1=O)CC(C(=O)NCCCOC1CCCCC1)CC2
InChIInChI=1S/C17H28N4O3/c1-20-17(23)21-12-13(8-9-15(21)19-20)16(22)18-10-5-11-24-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,18,22)
InChIKeyPOXUFSJDOPYSDH-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.00
Rot. Bonds6

About N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 118766023) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID118766023
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCn1nc2n(c1=O)CC(C(=O)NCCCOC1CCCCC1)CC2
InChIInChI=1S/C17H28N4O3/c1-20-17(23)21-12-13(8-9-15(21)19-20)16(22)18-10-5-11-24-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,18,22)
InChIKeyPOXUFSJDOPYSDH-UHFFFAOYSA-N
XLogP1.00
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 118766023) is N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cn1nc2n(c1=O)CC(C(=O)NCCCOC1CCCCC1)CC2.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is POXUFSJDOPYSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-20-17(23)21-12-13(8-9-15(21)19-20)16(22)18-10-5-11-24-14-6-3-2-4-7-14/h13-14H,2-12H2,1H3,(H,18,22).
What are the key properties of N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-2-methyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 118766023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).