3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

C19H16N6O4 — CID 7159581

IUPAC3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2nnc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1
InChIInChI=1S/C19H16N6O4/c1-2-29-16-8-6-14(7-9-16)24-18-17(21-22-24)19(26)23(12-20-18)11-13-4-3-5-15(10-13)25(27)28/h3-10,12H,2,11H2,1H3
InChIKeyLDRKBHFGLHAILH-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.33
Rot. Bonds6

About 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7159581) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7159581
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Name3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(-n2nnc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1
InChIInChI=1S/C19H16N6O4/c1-2-29-16-8-6-14(7-9-16)24-18-17(21-22-24)19(26)23(12-20-18)11-13-4-3-5-15(10-13)25(27)28/h3-10,12H,2,11H2,1H3
InChIKeyLDRKBHFGLHAILH-UHFFFAOYSA-N
XLogP2.33
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865166
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
3-(4-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 6622722
3-(3-fluorophenyl)-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475957
3-(4-fluorophenyl)-6-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869627
1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 40508023
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18591780
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 7159581) is 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2nnc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LDRKBHFGLHAILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-2-29-16-8-6-14(7-9-16)24-18-17(21-22-24)19(26)23(12-20-18)11-13-4-3-5-15(10-13)25(27)28/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 392.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7159581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).