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

C23H21ClN4O3 — CID 135685894

IUPAC9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1OC
InChIInChI=1S/C23H21ClN4O3/c1-30-18-11-8-14(12-19(18)31-2)22-26-23-25-16-4-3-5-17(29)20(16)21(28(23)27-22)13-6-9-15(24)10-7-13/h6-12,21H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyBPJXFVPKECEJRD-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.64
Rot. Bonds4

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

9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135685894) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135685894
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1OC
InChIInChI=1S/C23H21ClN4O3/c1-30-18-11-8-14(12-19(18)31-2)22-26-23-25-16-4-3-5-17(29)20(16)21(28(23)27-22)13-6-9-15(24)10-7-13/h6-12,21H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyBPJXFVPKECEJRD-UHFFFAOYSA-N
XLogP4.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135685894) is 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1OC.
What is the InChIKey of 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BPJXFVPKECEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-30-18-11-8-14(12-19(18)31-2)22-26-23-25-16-4-3-5-17(29)20(16)21(28(23)27-22)13-6-9-15(24)10-7-13/h6-12,21H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.90 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135685894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).