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

C18H22ClFN4O3 — CID 146072176

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCOCCCNC(=O)C1CCCn2c1nn(Cc1ccc(F)cc1Cl)c2=O
InChIInChI=1S/C18H22ClFN4O3/c1-27-9-3-7-21-17(25)14-4-2-8-23-16(14)22-24(18(23)26)11-12-5-6-13(20)10-15(12)19/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,21,25)
InChIKeyQLEWPXOTLNFDPP-UHFFFAOYSA-N
MW396.85 g/mol
LogP1.92
Rot. Bonds7

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

2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 146072176) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID146072176
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCOCCCNC(=O)C1CCCn2c1nn(Cc1ccc(F)cc1Cl)c2=O
InChIInChI=1S/C18H22ClFN4O3/c1-27-9-3-7-21-17(25)14-4-2-8-23-16(14)22-24(18(23)26)11-12-5-6-13(20)10-15(12)19/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,21,25)
InChIKeyQLEWPXOTLNFDPP-UHFFFAOYSA-N
XLogP1.92
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 51.92
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 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 146072176) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is COCCCNC(=O)C1CCCn2c1nn(Cc1ccc(F)cc1Cl)c2=O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is QLEWPXOTLNFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-27-9-3-7-21-17(25)14-4-2-8-23-16(14)22-24(18(23)26)11-12-5-6-13(20)10-15(12)19/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,21,25).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 396.85 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 146072176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).