9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21ClN4O3 — CID 170921533

IUPAC9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ncnn4C3c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C23H21ClN4O3/c1-30-19-8-5-14(11-20(19)31-2)15-9-17-21(18(29)10-15)22(13-3-6-16(24)7-4-13)28-23(27-17)25-12-26-28/h3-8,11-12,15,21-22H,9-10H2,1-2H3
InChIKeyJJFWKFDUYTWEPV-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.39
Rot. Bonds4

About 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 170921533) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID170921533
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3C(=Nc4ncnn4C3c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C23H21ClN4O3/c1-30-19-8-5-14(11-20(19)31-2)15-9-17-21(18(29)10-15)22(13-3-6-16(24)7-4-13)28-23(27-17)25-12-26-28/h3-8,11-12,15,21-22H,9-10H2,1-2H3
InChIKeyJJFWKFDUYTWEPV-UHFFFAOYSA-N
XLogP4.39
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089866
2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
CID 170921529
6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 123270087
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910106
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910093
[(2S)-butan-2-yl] (4S,7R)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090227
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910077
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913566
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
6,6-dimethyl-9-(4-prop-2-enoxyphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 170921516

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 170921533) is 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2CC(=O)C3C(=Nc4ncnn4C3c3ccc(Cl)cc3)C2)cc1OC.
What is the InChIKey of 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JJFWKFDUYTWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-30-19-8-5-14(11-20(19)31-2)15-9-17-21(18(29)10-15)22(13-3-6-16(24)7-4-13)28-23(27-17)25-12-26-28/h3-8,11-12,15,21-22H,9-10H2,1-2H3.
What are the key properties of 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 170921533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).