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

C20H20BrClN4O — CID 2874061

IUPAC1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H20ClN4O.BrH/c21-17-7-5-15(6-8-17)18(26)14-24-12-9-16(10-13-24)20-23-22-19-4-2-1-3-11-25(19)20;/h5-10,12-13H,1-4,11,14H2;1H/q+1;/p-1
InChIKeySSJZWNFOIYUZDY-UHFFFAOYSA-M
MW447.76 g/mol
LogP0.50
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 2874061) has the molecular formula C20H20BrClN4O and a molecular weight of 447.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
PubChem CID2874061
Molecular FormulaC20H20BrClN4O
Molecular Weight447.76 g/mol
Exact Mass446.05
IUPAC Name1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H20ClN4O.BrH/c21-17-7-5-15(6-8-17)18(26)14-24-12-9-16(10-13-24)20-23-22-19-4-2-1-3-11-25(19)20;/h5-10,12-13H,1-4,11,14H2;1H/q+1;/p-1
InChIKeySSJZWNFOIYUZDY-UHFFFAOYSA-M
XLogP0.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 50.50
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

3-(2-benzoyl-1H-imidazol-1-yl)-6-chloropyridazine
CID 6401181
1-[2-(3,4-Dichloro-phenyl)-2-oxo-ethyl]-4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-pyridinium
CID 12005514
3-(4-Chloro-phenyl)-1-(2-oxo-2-phenyl-ethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 16681988
1-(4-chlorobenzoyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine
CID 5000438
1-(2-(4-chlorophenyl)-2-oxoethyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 12005559
4-(6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-(2-oxo-2-p-tolyl-ethyl)-pyridinium
CID 12005520
1-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-pyridinium
CID 12005571
1-(4-chlorophenyl)-2-(4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1177946
1-(4-Chlorophenyl)-2-[[4-methyl-5-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2746110
1-(4-chlorophenyl)-2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
CID 1362843
(4-chlorophenyl)(3-(pyridin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482946
1-(4-chlorophenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
CID 736264

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide (CID 2874061) is 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is SSJZWNFOIYUZDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20ClN4O.BrH/c21-17-7-5-15(6-8-17)18(26)14-24-12-9-16(10-13-24)20-23-22-19-4-2-1-3-11-25(19)20;/h5-10,12-13H,1-4,11,14H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 447.76 g/mol, XLogP of 0.50, 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-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 2874061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).