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

C20H15Cl2N5O — CID 135610431

IUPAC2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(Cl)c(Cl)c3)nc1N2
InChIInChI=1S/C20H15Cl2N5O/c21-13-7-6-11(9-14(13)22)19-25-20-24-15-4-1-5-16(28)17(15)18(27(20)26-19)12-3-2-8-23-10-12/h2-3,6-10,18H,1,4-5H2,(H,24,25,26)
InChIKeyDGDGDLLZFGGHSA-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.67
Rot. Bonds2

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

2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135610431) has the molecular formula C20H15Cl2N5O and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135610431
Molecular FormulaC20H15Cl2N5O
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(Cl)c(Cl)c3)nc1N2
InChIInChI=1S/C20H15Cl2N5O/c21-13-7-6-11(9-14(13)22)19-25-20-24-15-4-1-5-16(28)17(15)18(27(20)26-19)12-3-2-8-23-10-12/h2-3,6-10,18H,1,4-5H2,(H,24,25,26)
InChIKeyDGDGDLLZFGGHSA-UHFFFAOYSA-N
XLogP4.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135610431) is 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccnc1)n1nc(-c3ccc(Cl)c(Cl)c3)nc1N2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DGDGDLLZFGGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O/c21-13-7-6-11(9-14(13)22)19-25-20-24-15-4-1-5-16(28)17(15)18(27(20)26-19)12-3-2-8-23-10-12/h2-3,6-10,18H,1,4-5H2,(H,24,25,26).
What are the key properties of 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 412.28 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135610431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).