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

C18H22ClFN4O3 — CID 146072202

IUPAC2-[(2-chloro-6-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(Cc1c(F)cccc1Cl)c2=O
InChIInChI=1S/C18H22ClFN4O3/c1-27-10-4-8-21-17(25)12-5-3-9-23-16(12)22-24(18(23)26)11-13-14(19)6-2-7-15(13)20/h2,6-7,12H,3-5,8-11H2,1H3,(H,21,25)
InChIKeyLISZMYLYTBTVFZ-UHFFFAOYSA-N
MW396.85 g/mol
LogP1.92
Rot. Bonds7

About 2-[(2-chloro-6-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-6-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 146072202) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-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-6-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID146072202
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Name2-[(2-chloro-6-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(Cc1c(F)cccc1Cl)c2=O
InChIInChI=1S/C18H22ClFN4O3/c1-27-10-4-8-21-17(25)12-5-3-9-23-16(12)22-24(18(23)26)11-13-14(19)6-2-7-15(13)20/h2,6-7,12H,3-5,8-11H2,1H3,(H,21,25)
InChIKeyLISZMYLYTBTVFZ-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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Related Compounds

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
2-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 146072201
2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146073590
1-[(2,6-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 43918890
N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146073569
2-[(2,5-dimethylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072139
N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072135
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
methyl (2S)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 30980101
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 99826884
2-(2-chloro-6-fluorophenyl)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]acetamide
CID 91792907
1-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 45015752

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-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-6-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 146072202) is 2-[(2-chloro-6-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-6-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-6-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(Cc1c(F)cccc1Cl)c2=O.
What is the InChIKey of 2-[(2-chloro-6-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 LISZMYLYTBTVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-27-10-4-8-21-17(25)12-5-3-9-23-16(12)22-24(18(23)26)11-13-14(19)6-2-7-15(13)20/h2,6-7,12H,3-5,8-11H2,1H3,(H,21,25).
What are the key properties of 2-[(2-chloro-6-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-6-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-6-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 146072202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).