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

C23H21ClN4O2 — CID 4125982

IUPAC2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1C2c1cccc(O)c1
InChIInChI=1S/C23H21ClN4O2/c1-23(2)11-17-19(18(30)12-23)20(13-5-4-8-16(29)10-13)28-22(25-17)26-21(27-28)14-6-3-7-15(24)9-14/h3-10,20,29H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyGKAMSKIZCAFNCG-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.96
Rot. Bonds2

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

2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4125982) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4125982
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1C2c1cccc(O)c1
InChIInChI=1S/C23H21ClN4O2/c1-23(2)11-17-19(18(30)12-23)20(13-5-4-8-16(29)10-13)28-22(25-17)26-21(27-28)14-6-3-7-15(24)9-14/h3-10,20,29H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyGKAMSKIZCAFNCG-UHFFFAOYSA-N
XLogP4.96
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4125982) is 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1C2c1cccc(O)c1.
What is the InChIKey of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GKAMSKIZCAFNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-23(2)11-17-19(18(30)12-23)20(13-5-4-8-16(29)10-13)28-22(25-17)26-21(27-28)14-6-3-7-15(24)9-14/h3-10,20,29H,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 420.90 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4125982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).