2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H19N6O5+ — CID 167998578

IUPAC2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4cc(C)on4)=NC32)cc1
InChIInChI=1S/C18H18N6O5/c1-11-9-14(21-29-11)19-15(25)10-24-17(27)16(26)23-8-7-22(18(23)20-24)12-3-5-13(28-2)6-4-12/h3-6,9,18H,7-8,10H2,1-2H3/p+1
InChIKeyCQGZTIRBTGHLOJ-UHFFFAOYSA-O
MW399.39 g/mol
LogP0.57
Rot. Bonds5

About 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 167998578) has the molecular formula C18H19N6O5+ and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID167998578
Molecular FormulaC18H19N6O5+
Molecular Weight399.39 g/mol
Exact Mass399.14
IUPAC Name2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4cc(C)on4)=NC32)cc1
InChIInChI=1S/C18H18N6O5/c1-11-9-14(21-29-11)19-15(25)10-24-17(27)16(26)23-8-7-22(18(23)20-24)12-3-5-13(28-2)6-4-12/h3-6,9,18H,7-8,10H2,1-2H3/p+1
InChIKeyCQGZTIRBTGHLOJ-UHFFFAOYSA-O
XLogP0.57
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide
CID 156591185
4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide
CID 156591017
1-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 7215355
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46677060
4-[2-(4-methoxyphenyl)ethyl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 47082324
5-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)pyrazine-2-carboxamide
CID 109289419
N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)pentanediamide
CID 3153701
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8770322
2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 146109682
1-[2-(4-methoxyphenyl)acetyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 39700872
N-(2,4-dimethoxyphenyl)-N'-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 863139

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 167998578) is 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4cc(C)on4)=NC32)cc1.
What is the InChIKey of 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is CQGZTIRBTGHLOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N6O5/c1-11-9-14(21-29-11)19-15(25)10-24-17(27)16(26)23-8-7-22(18(23)20-24)12-3-5-13(28-2)6-4-12/h3-6,9,18H,7-8,10H2,1-2H3/p+1.
What are the key properties of 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 399.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 167998578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).