2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C19H19BrN4O2 — CID 12005512

IUPAC2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-]
InChIInChI=1S/C19H19N4O2.BrH/c1-25-16-6-4-14(5-7-16)17(24)13-22-11-8-15(9-12-22)19-21-20-18-3-2-10-23(18)19;/h4-9,11-12H,2-3,10,13H2,1H3;1H/q+1;/p-1
InChIKeyCCJVJCMODDXGDN-UHFFFAOYSA-M
MW415.29 g/mol
LogP-0.93
Rot. Bonds5

About 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 12005512) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
PubChem CID12005512
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-]
InChIInChI=1S/C19H19N4O2.BrH/c1-25-16-6-4-14(5-7-16)17(24)13-22-11-8-15(9-12-22)19-21-20-18-3-2-10-23(18)19;/h4-9,11-12H,2-3,10,13H2,1H3;1H/q+1;/p-1
InChIKeyCCJVJCMODDXGDN-UHFFFAOYSA-M
XLogP-0.93
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide with MolForge

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Related Compounds

2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
CID 1151711
1-[(4-methoxyphenyl)acetyl]-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970094
[5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl](4-methoxyphenyl)methanone
CID 971729
1-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)pyrrolidino[1,2-a]imidazolyl]ethan-1-one
CID 1351339
3-(4-Methoxyphenyl)-1-(2-oxo-2-phenylethyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1397901
4-methoxy-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 1512090
(5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
CID 162667499
1-[2-(4-Methoxy-phenyl)-1-methyl-2-oxo-ethyl]-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-pyridinium
CID 2874224
1-[4-Methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2423682
1-(2-(4-methoxyphenyl)-2-oxoethyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium bromide
CID 16682064
2-(4-ethyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))-N-[(4-methoxyphenyl)carbonyl amino]acetamide
CID 1151723

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The IUPAC name of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 12005512) is 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.
What is the SMILES notation for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The canonical SMILES for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-].
What is the InChIKey of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
The InChIKey is CCJVJCMODDXGDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N4O2.BrH/c1-25-16-6-4-14(5-7-16)17(24)13-22-11-8-15(9-12-22)19-21-20-18-3-2-10-23(18)19;/h4-9,11-12H,2-3,10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 415.29 g/mol, XLogP of -0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 12005512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).