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

C22H20ClN5O — CID 135556361

IUPAC2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3Cl)nn1C2c1ccccn1
InChIInChI=1S/C22H20ClN5O/c1-22(2)11-16-18(17(29)12-22)19(15-9-5-6-10-24-15)28-21(25-16)26-20(27-28)13-7-3-4-8-14(13)23/h3-10,19H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyUNRPPUKLMHFOIV-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.65
Rot. Bonds2

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

2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135556361) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135556361
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3Cl)nn1C2c1ccccn1
InChIInChI=1S/C22H20ClN5O/c1-22(2)11-16-18(17(29)12-22)19(15-9-5-6-10-24-15)28-21(25-16)26-20(27-28)13-7-3-4-8-14(13)23/h3-10,19H,11-12H2,1-2H3,(H,25,26,27)
InChIKeyUNRPPUKLMHFOIV-UHFFFAOYSA-N
XLogP4.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135556361) is 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3Cl)nn1C2c1ccccn1.
What is the InChIKey of 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UNRPPUKLMHFOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-22(2)11-16-18(17(29)12-22)19(15-9-5-6-10-24-15)28-21(25-16)26-20(27-28)13-7-3-4-8-14(13)23/h3-10,19H,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 405.89 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,6-dimethyl-9-pyridin-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135556361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).