1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone

C20H20ClN4O+ — CID 51059066

IUPAC1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)[n+]2c1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN4O/c21-17-7-5-15(6-8-17)18(26)14-25-19-4-2-1-3-13-24(19)20(23-25)16-9-11-22-12-10-16/h5-12H,1-4,13-14H2/q+1
InChIKeyZRWNCYLSPCFEMT-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone

1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone (PubChem CID 51059066) has the molecular formula C20H20ClN4O+ and a molecular weight of 367.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone
PubChem CID51059066
Molecular FormulaC20H20ClN4O+
Molecular Weight367.86 g/mol
Exact Mass367.13
IUPAC Name1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)[n+]2c1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN4O/c21-17-7-5-15(6-8-17)18(26)14-25-19-4-2-1-3-13-24(19)20(23-25)16-9-11-22-12-10-16/h5-12H,1-4,13-14H2/q+1
InChIKeyZRWNCYLSPCFEMT-UHFFFAOYSA-N
XLogP3.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-phenacyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone dibromide
CID 21179387
1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide
CID 44788723
2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
CID 21178838
2-imidazol-1-yl-1-(4-pyridin-4-ylphenyl)ethanone
CID 14988698
1-(4-chlorophenyl)-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanone;hydrochloride
CID 44789174
2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
CID 171336512
2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone
CID 11374370
(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
CID 22574539
N'-(4-chlorobenzoyl)-4-pyridin-4-ylbenzohydrazide
CID 58858336
(4-chlorophenyl)-(4-pyridin-4-ylpyrazol-1-yl)methanone
CID 54519483
1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170716
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone (CID 51059066) is 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone is O=C(Cn1nc(-c2ccncc2)[n+]2c1CCCCC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone?
The InChIKey is ZRWNCYLSPCFEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN4O/c21-17-7-5-15(6-8-17)18(26)14-25-19-4-2-1-3-13-24(19)20(23-25)16-9-11-22-12-10-16/h5-12H,1-4,13-14H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone?
1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone has a molecular weight of 367.86 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone is sourced from PubChem (CID 51059066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).