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

C21H17ClN4O2 — CID 4625266

IUPAC2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(O)c1)n1nc(-c3cccc(Cl)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-14-6-1-5-13(10-14)20-24-21-23-16-8-3-9-17(28)18(16)19(26(21)25-20)12-4-2-7-15(27)11-12/h1-2,4-7,10-11,19,27H,3,8-9H2,(H,23,24,25)
InChIKeyMADJJCMEYFGYIP-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.33
Rot. Bonds2

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

2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4625266) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4625266
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(O)c1)n1nc(-c3cccc(Cl)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-14-6-1-5-13(10-14)20-24-21-23-16-8-3-9-17(28)18(16)19(26(21)25-20)12-4-2-7-15(27)11-12/h1-2,4-7,10-11,19,27H,3,8-9H2,(H,23,24,25)
InChIKeyMADJJCMEYFGYIP-UHFFFAOYSA-N
XLogP4.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.33
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)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4625266) is 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(O)c1)n1nc(-c3cccc(Cl)c3)nc1N2.
What is the InChIKey of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MADJJCMEYFGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-14-6-1-5-13(10-14)20-24-21-23-16-8-3-9-17(28)18(16)19(26(21)25-20)12-4-2-7-15(27)11-12/h1-2,4-7,10-11,19,27H,3,8-9H2,(H,23,24,25).
What are the key properties of 2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 392.85 g/mol, XLogP of 4.33, 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)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4625266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).