2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H17N5OS — CID 135646386

IUPAC2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1C2c1ccsc1
InChIInChI=1S/C15H17N5OS/c1-15(2)5-9-11(10(21)6-15)12(8-3-4-22-7-8)20-14(17-9)18-13(16)19-20/h3-4,7,12H,5-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyFAHOQKRUZUHDMY-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.58
Rot. Bonds1

About 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646386) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135646386
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1C2c1ccsc1
InChIInChI=1S/C15H17N5OS/c1-15(2)5-9-11(10(21)6-15)12(8-3-4-22-7-8)20-14(17-9)18-13(16)19-20/h3-4,7,12H,5-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyFAHOQKRUZUHDMY-UHFFFAOYSA-N
XLogP2.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

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
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
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
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798878
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
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
(9S)-9-(4-ethylphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772329
6,6-dimethyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4893407
2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704187
(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690508

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 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) is 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-amino-6,6-dimethyl-9-thiophen-3-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(N)nn1C2c1ccsc1.
What is the InChIKey of 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is FAHOQKRUZUHDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-15(2)5-9-11(10(21)6-15)12(8-3-4-22-7-8)20-14(17-9)18-13(16)19-20/h3-4,7,12H,5-6H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 315.40 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).