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

C19H19ClN4O — CID 163331413

IUPAC2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Cl-]
InChIInChI=1S/C19H19N4O.ClH/c1-14-4-6-15(7-5-14)17(24)13-22-11-8-16(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
InChIKeyJOUKJHXIXAPCOG-UHFFFAOYSA-M
MW354.84 g/mol
LogP-0.63
Rot. Bonds4

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

2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride (PubChem CID 163331413) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 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-methylphenyl)ethanone chloride.

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-methylphenyl)ethanone chloride
PubChem CID163331413
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride
SMILESCc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Cl-]
InChIInChI=1S/C19H19N4O.ClH/c1-14-4-6-15(7-5-14)17(24)13-22-11-8-16(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
InChIKeyJOUKJHXIXAPCOG-UHFFFAOYSA-M
XLogP-0.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 5-0.63
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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline
CID 155109176
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
3,3-dimethyl-5-oxo-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]pentanoic acid
CID 27154022
3,4-dimethyl-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
CID 9468357
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474

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-methylphenyl)ethanone chloride?
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-methylphenyl)ethanone chloride (CID 163331413) is 2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride.
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-methylphenyl)ethanone chloride?
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-methylphenyl)ethanone chloride is Cc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Cl-].
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-methylphenyl)ethanone chloride?
The InChIKey is JOUKJHXIXAPCOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N4O.ClH/c1-14-4-6-15(7-5-14)17(24)13-22-11-8-16(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-methylphenyl)ethanone chloride?
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride has a molecular weight of 354.84 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylphenyl)ethanone chloride is sourced from PubChem (CID 163331413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).