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

C20H25ClFN5O2 — CID 146072201

IUPAC2-[(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
SMILESCCN1CCN(C(=O)C2CCCn3c2nn(Cc2c(F)cccc2Cl)c3=O)CC1
InChIInChI=1S/C20H25ClFN5O2/c1-2-24-9-11-25(12-10-24)19(28)14-5-4-8-26-18(14)23-27(20(26)29)13-15-16(21)6-3-7-17(15)22/h3,6-7,14H,2,4-5,8-13H2,1H3
InChIKeyWFGWFPUIPICECT-UHFFFAOYSA-N
MW421.90 g/mol
LogP1.93
Rot. Bonds4

About 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

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 (PubChem CID 146072201) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146072201
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Name2-[(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
SMILESCCN1CCN(C(=O)C2CCCn3c2nn(Cc2c(F)cccc2Cl)c3=O)CC1
InChIInChI=1S/C20H25ClFN5O2/c1-2-24-9-11-25(12-10-24)19(28)14-5-4-8-26-18(14)23-27(20(26)29)13-15-16(21)6-3-7-17(15)22/h3,6-7,14H,2,4-5,8-13H2,1H3
InChIKeyWFGWFPUIPICECT-UHFFFAOYSA-N
XLogP1.93
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55591824
(4S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 9113608
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)C2CCCn3c2nn(Cc2c(F)cccc2Cl)c3=O)CC1.
What is the InChIKey of 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?
The InChIKey is WFGWFPUIPICECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-2-24-9-11-25(12-10-24)19(28)14-5-4-8-26-18(14)23-27(20(26)29)13-15-16(21)6-3-7-17(15)22/h3,6-7,14H,2,4-5,8-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 421.90 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146072201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).