9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H16N4O2 — CID 4125865

IUPAC9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1C2=C(CCCC2=O)Nc2ncnn21
InChIInChI=1S/C16H16N4O2/c1-22-13-8-3-2-5-10(13)15-14-11(6-4-7-12(14)21)19-16-17-9-18-20(15)16/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,17,18,19)
InChIKeyLLSLDUQVJWLRND-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.31
Rot. Bonds2

About 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4125865) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4125865
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccccc1C1C2=C(CCCC2=O)Nc2ncnn21
InChIInChI=1S/C16H16N4O2/c1-22-13-8-3-2-5-10(13)15-14-11(6-4-7-12(14)21)19-16-17-9-18-20(15)16/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,17,18,19)
InChIKeyLLSLDUQVJWLRND-UHFFFAOYSA-N
XLogP2.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4125865) is 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1C1C2=C(CCCC2=O)Nc2ncnn21.
What is the InChIKey of 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is LLSLDUQVJWLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-13-8-3-2-5-10(13)15-14-11(6-4-7-12(14)21)19-16-17-9-18-20(15)16/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,17,18,19).
What are the key properties of 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 296.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4125865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).