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

C21H21N5OS — CID 135848340

IUPAC6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccncc3)nn21
InChIInChI=1S/C21H21N5OS/c1-12-6-9-28-18(12)17-16-14(10-21(2,3)11-15(16)27)23-20-24-19(25-26(17)20)13-4-7-22-8-5-13/h4-9,17H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyALYNQIBPMFVYMF-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.37
Rot. Bonds2

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

6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135848340) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135848340
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccncc3)nn21
InChIInChI=1S/C21H21N5OS/c1-12-6-9-28-18(12)17-16-14(10-21(2,3)11-15(16)27)23-20-24-19(25-26(17)20)13-4-7-22-8-5-13/h4-9,17H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyALYNQIBPMFVYMF-UHFFFAOYSA-N
XLogP4.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135843336
2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824968
2-(furan-2-yl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796174
6,6-dimethyl-9-(5-methylfuran-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581087
9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135849994
9-(2,4-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796088
6,6-dimethyl-2-pyridin-4-yl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798819
2-(3,4-dimethylphenyl)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824882
6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135671702
2-(4-chlorophenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135760894
(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753778
2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646386

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135848340) is 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccncc3)nn21.
What is the InChIKey of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ALYNQIBPMFVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-12-6-9-28-18(12)17-16-14(10-21(2,3)11-15(16)27)23-20-24-19(25-26(17)20)13-4-7-22-8-5-13/h4-9,17H,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 391.50 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(3-methylthiophen-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).