8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

C18H20ClN6O2+ — CID 74770168

IUPAC8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCC(C)CN1c2nnc(-c3ccc(Cl)cc3)n2C2=[N+](C)C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H20ClN6O2/c1-10(2)9-24-13-15(22(3)18(27)23(4)16(13)26)25-14(20-21-17(24)25)11-5-7-12(19)8-6-11/h5-8,10,13H,9H2,1-4H3/q+1
InChIKeyVJWJQQXSFPBNSL-UHFFFAOYSA-N
MW387.85 g/mol
LogP1.92
Rot. Bonds3

About 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (PubChem CID 74770168) has the molecular formula C18H20ClN6O2+ and a molecular weight of 387.85 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
PubChem CID74770168
Molecular FormulaC18H20ClN6O2+
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCC(C)CN1c2nnc(-c3ccc(Cl)cc3)n2C2=[N+](C)C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H20ClN6O2/c1-10(2)9-24-13-15(22(3)18(27)23(4)16(13)26)25-14(20-21-17(24)25)11-5-7-12(19)8-6-11/h5-8,10,13H,9H2,1-4H3/q+1
InChIKeyVJWJQQXSFPBNSL-UHFFFAOYSA-N
XLogP1.92
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
CID 73328289
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327152
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126114599
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126099212
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1316821
8-(4-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770195
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554
3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126103907

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The IUPAC name of 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (CID 74770168) is 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.
What is the SMILES notation for 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The canonical SMILES for 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is CC(C)CN1c2nnc(-c3ccc(Cl)cc3)n2C2=[N+](C)C(=O)N(C)C(=O)C21.
What is the InChIKey of 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The InChIKey is VJWJQQXSFPBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN6O2/c1-10(2)9-24-13-15(22(3)18(27)23(4)16(13)26)25-14(20-21-17(24)25)11-5-7-12(19)8-6-11/h5-8,10,13H,9H2,1-4H3/q+1.
What are the key properties of 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione has a molecular weight of 387.85 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is sourced from PubChem (CID 74770168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).