3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione

C17H12N4O3 — CID 135952265

IUPAC3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
SMILESCOc1ccc(-c2nnc3c4ccccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C17H12N4O3/c1-24-11-8-6-10(7-9-11)14-16(22)21-15(20-19-14)12-4-2-3-5-13(12)18-17(21)23/h2-9H,1H3,(H,18,23)
InChIKeyJNUFFLGMMFFNOB-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.61
Rot. Bonds2

About 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione

3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione (PubChem CID 135952265) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
PubChem CID135952265
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
SMILESCOc1ccc(-c2nnc3c4ccccc4[nH]c(=O)n3c2=O)cc1
InChIInChI=1S/C17H12N4O3/c1-24-11-8-6-10(7-9-11)14-16(22)21-15(20-19-14)12-4-2-3-5-13(12)18-17(21)23/h2-9H,1H3,(H,18,23)
InChIKeyJNUFFLGMMFFNOB-UHFFFAOYSA-N
XLogP1.61
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The IUPAC name of 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione (CID 135952265) is 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione is COc1ccc(-c2nnc3c4ccccc4[nH]c(=O)n3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
The InChIKey is JNUFFLGMMFFNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-24-11-8-6-10(7-9-11)14-16(22)21-15(20-19-14)12-4-2-3-5-13(12)18-17(21)23/h2-9H,1H3,(H,18,23).
What are the key properties of 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione?
3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione has a molecular weight of 320.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione is sourced from PubChem (CID 135952265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).