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

C16H18N4OS — CID 4097552

IUPAC6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C16H18N4OS/c1-9-4-5-22-14(9)13-12-10(6-16(2,3)7-11(12)21)19-15-17-8-18-20(13)15/h4-5,8,13H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyIGIZMOMXCYQAAX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.31
Rot. Bonds1

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

6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4097552) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 6,6-dimethyl-9-(3-methylthiophen-2-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)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4097552
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21
InChIInChI=1S/C16H18N4OS/c1-9-4-5-22-14(9)13-12-10(6-16(2,3)7-11(12)21)19-15-17-8-18-20(13)15/h4-5,8,13H,6-7H2,1-3H3,(H,17,18,19)
InChIKeyIGIZMOMXCYQAAX-UHFFFAOYSA-N
XLogP3.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-Methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792773
6,6-dimethyl-9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4320325
N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792486
9-phenyl-6-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2983142
2-{[(2-Methylphenyl)methyl]sulfanyl}-9-(thiophen-2-YL)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 3238670
2-[(2-fluorobenzyl)thio]-9-thien-2-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3243998
9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792622
5-Methyl-7-(3-methylthiophen-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792775
2-(methylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2967882
6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3154256

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(3-methylthiophen-2-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)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4097552) is 6,6-dimethyl-9-(3-methylthiophen-2-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)-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)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21.
What is the InChIKey of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IGIZMOMXCYQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-9-4-5-22-14(9)13-12-10(6-16(2,3)7-11(12)21)19-15-17-8-18-20(13)15/h4-5,8,13H,6-7H2,1-3H3,(H,17,18,19).
What are the key properties of 6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 314.41 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).