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

C17H15ClN4O3 — CID 3572320

IUPACmethyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccccc1Cl)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN4O3/c1-25-16(24)15-20-17-19-11-7-4-8-12(23)13(11)14(22(17)21-15)9-5-2-3-6-10(9)18/h2-3,5-6,14H,4,7-8H2,1H3,(H,19,20,21)
InChIKeyQEUMCEPCXDUMKQ-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.74
Rot. Bonds2

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

methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (PubChem CID 3572320) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
PubChem CID3572320
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Namemethyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccccc1Cl)C1=C(CCCC1=O)N2
InChIInChI=1S/C17H15ClN4O3/c1-25-16(24)15-20-17-19-11-7-4-8-12(23)13(11)14(22(17)21-15)9-5-2-3-6-10(9)18/h2-3,5-6,14H,4,7-8H2,1H3,(H,19,20,21)
InChIKeyQEUMCEPCXDUMKQ-UHFFFAOYSA-N
XLogP2.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 9-(2-chlorophenyl)-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

methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3235610
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135632963
(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753738
(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753756
2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135610253
2-(2-chlorophenyl)-9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776145
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377
9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135719495
(9S)-2-(3-chlorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753746
2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592117

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-chlorophenyl)-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-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate (CID 3572320) is methyl 9-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is COC(=O)c1nc2n(n1)C(c1ccccc1Cl)C1=C(CCCC1=O)N2.
What is the InChIKey of methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
The InChIKey is QEUMCEPCXDUMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-16(24)15-20-17-19-11-7-4-8-12(23)13(11)14(22(17)21-15)9-5-2-3-6-10(9)18/h2-3,5-6,14H,4,7-8H2,1H3,(H,19,20,21).
What are the key properties of methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate?
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate has a molecular weight of 358.79 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate is sourced from PubChem (CID 3572320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).