3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one

C20H19ClN6O2 — CID 3666473

IUPAC3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
SMILESO=C(c1n[nH]n(N=Cc2ccc(Cl)cc2)c1=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C20H19ClN6O2/c21-16-8-6-14(7-9-16)12-23-27-20(29)18(24-25-27)19(28)26-11-2-1-5-17(26)15-4-3-10-22-13-15/h3-4,6-10,12-13,17,25H,1-2,5,11H2
InChIKeyQRDRDDAKDOCDOG-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.87
Rot. Bonds4

About 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one

3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one (PubChem CID 3666473) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
PubChem CID3666473
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
SMILESO=C(c1n[nH]n(N=Cc2ccc(Cl)cc2)c1=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C20H19ClN6O2/c21-16-8-6-14(7-9-16)12-23-27-20(29)18(24-25-27)19(28)26-11-2-1-5-17(26)15-4-3-10-22-13-15/h3-4,6-10,12-13,17,25H,1-2,5,11H2
InChIKeyQRDRDDAKDOCDOG-UHFFFAOYSA-N
XLogP2.87
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
CID 5062734
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 41068290
[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 20912092
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
4-[(2R)-2-pyridin-3-ylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 39154920
(4-chloro-1-benzothiophen-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 127252874
(4-chloro-1-benzothiophen-2-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 162901549
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(2-amino-6-chlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 63658212
[(2S)-2-pyridin-3-ylpiperidin-1-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193301

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one (CID 3666473) is 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one is O=C(c1n[nH]n(N=Cc2ccc(Cl)cc2)c1=O)N1CCCCC1c1cccnc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one?
The InChIKey is QRDRDDAKDOCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c21-16-8-6-14(7-9-16)12-23-27-20(29)18(24-25-27)19(28)26-11-2-1-5-17(26)15-4-3-10-22-13-15/h3-4,6-10,12-13,17,25H,1-2,5,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one?
3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one has a molecular weight of 410.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one is sourced from PubChem (CID 3666473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).