methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

C18H18N4O4 — CID 3237781

IUPACmethyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O4/c1-25-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)23)19-18-20-16(17(24)26-2)21-22(15)18/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyOBYOZCNSQWSNBQ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.10
Rot. Bonds3

About methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate

methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (PubChem CID 3237781) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
PubChem CID3237781
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H18N4O4/c1-25-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)23)19-18-20-16(17(24)26-2)21-22(15)18/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,19,20,21)
InChIKeyOBYOZCNSQWSNBQ-UHFFFAOYSA-N
XLogP2.10
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate with MolForge

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Related Compounds

9-(2-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(4H)-one
CID 2966415
Methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3235610
6-Cyclohexyl 2-methyl 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
CID 3242511
Ethyl 7-(2,5-dimethoxyphenyl)-2,5-dimethyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135515083
6-Cyclohexyl 2-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
CID 3239249
methyl 9-(3-ethoxy-4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 4448641
9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2969232
9-(2,3-Dimethoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 4445836
9-(2-Ethoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 4445973
9-(2,3-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4448669
9-(2-Methoxyphenyl)-6,6-dimethyl-2-(trifluoromethyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 5098623
9-(2-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3155005

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The IUPAC name of methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (CID 3237781) is methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.
What is the SMILES notation for methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The canonical SMILES for methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is COC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(CCCC1=O)N2.
What is the InChIKey of methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The InChIKey is OBYOZCNSQWSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)23)19-18-20-16(17(24)26-2)21-22(15)18/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is sourced from PubChem (CID 3237781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).