2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C12H16N4OS — CID 12023100

IUPAC2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCC(C)Sc1nc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C12H16N4OS/c1-7(2)18-12-14-11-13-9-6-4-3-5-8(9)10(17)16(11)15-12/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyGVGKRLGXERYGQZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.80
Rot. Bonds2

About 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 12023100) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID12023100
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCC(C)Sc1nc2nc3c(c(=O)n2[nH]1)CCCC3
InChIInChI=1S/C12H16N4OS/c1-7(2)18-12-14-11-13-9-6-4-3-5-8(9)10(17)16(11)15-12/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyGVGKRLGXERYGQZ-UHFFFAOYSA-N
XLogP1.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one with MolForge

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Related Compounds

2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 113433916
2-pyridin-3-yl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 6498209
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 1266131
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 648481
N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
CID 10383386
2-[(2-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 46263249
5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 99110231
11-ethyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 104621255
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 23610717

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 12023100) is 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is CC(C)Sc1nc2nc3c(c(=O)n2[nH]1)CCCC3.
What is the InChIKey of 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is GVGKRLGXERYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7(2)18-12-14-11-13-9-6-4-3-5-8(9)10(17)16(11)15-12/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 264.35 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 12023100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).