2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C14H14N4OS2 — CID 2967882

IUPAC2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
InChIInChI=1S/C14H14N4OS2/c1-20-14-16-13-15-8-4-2-5-9(19)11(8)12(18(13)17-14)10-6-3-7-21-10/h3,6-7,12H,2,4-5H2,1H3,(H,15,16,17)
InChIKeyVFTFJXCHCZRMJW-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.08
Rot. Bonds2

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

2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2967882) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2967882
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
InChIInChI=1S/C14H14N4OS2/c1-20-14-16-13-15-8-4-2-5-9(19)11(8)12(18(13)17-14)10-6-3-7-21-10/h3,6-7,12H,2,4-5H2,1H3,(H,15,16,17)
InChIKeyVFTFJXCHCZRMJW-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2967882) is 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VFTFJXCHCZRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-20-14-16-13-15-8-4-2-5-9(19)11(8)12(18(13)17-14)10-6-3-7-21-10/h3,6-7,12H,2,4-5H2,1H3,(H,15,16,17).
What are the key properties of 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 318.43 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2967882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).