5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one

C19H16N7O+ — CID 10689672

IUPAC5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one
SMILESCc1ccc(Cn2nnc3c2c(=O)[nH]n2c[n+](-c4ccccc4)nc32)cc1
InChIInChI=1S/C19H15N7O/c1-13-7-9-14(10-8-13)11-24-17-16(20-23-24)18-21-25(12-26(18)22-19(17)27)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3/p+1
InChIKeyWMDFTYORMBZRQF-UHFFFAOYSA-O
MW358.39 g/mol
LogP1.40
Rot. Bonds3

About 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one

5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one (PubChem CID 10689672) has the molecular formula C19H16N7O+ and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one
PubChem CID10689672
Molecular FormulaC19H16N7O+
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one
SMILESCc1ccc(Cn2nnc3c2c(=O)[nH]n2c[n+](-c4ccccc4)nc32)cc1
InChIInChI=1S/C19H15N7O/c1-13-7-9-14(10-8-13)11-24-17-16(20-23-24)18-21-25(12-26(18)22-19(17)27)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3/p+1
InChIKeyWMDFTYORMBZRQF-UHFFFAOYSA-O
XLogP1.40
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one with MolForge

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Related Compounds

1-benzyl-4-(diethylamino)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10402423
N-tert-butyl-3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135477782
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
5-ethyl-7-methyl-3-[(4-methylphenyl)methyl]pyrazolo[4,5-d]triazin-4-one
CID 75537806
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
1-benzyl-4-[[(1S)-1-phenylethyl]amino]-6H-triazolo[4,5-d]pyridazin-7-one
CID 10382985
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417760
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one?
The IUPAC name of 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one (CID 10689672) is 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one is Cc1ccc(Cn2nnc3c2c(=O)[nH]n2c[n+](-c4ccccc4)nc32)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one?
The InChIKey is WMDFTYORMBZRQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N7O/c1-13-7-9-14(10-8-13)11-24-17-16(20-23-24)18-21-25(12-26(18)22-19(17)27)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3/p+1.
What are the key properties of 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one?
5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one has a molecular weight of 358.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-11-phenyl-3,4,5,8,9,12-hexaza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-7-one is sourced from PubChem (CID 10689672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).