2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C17H16N4OS4 — CID 621944

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CSc1ncn[nH]1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C17H16N4OS4/c1-9-4-5-10-11(6-9)21(12(22)7-24-16-18-8-19-20-16)17(2,3)14-13(10)15(23)26-25-14/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyQWNWDLHBLVRJJV-UHFFFAOYSA-N
MW420.61 g/mol
LogP5.01
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 621944) has the molecular formula C17H16N4OS4 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID621944
Molecular FormulaC17H16N4OS4
Molecular Weight420.61 g/mol
Exact Mass420.02
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CSc1ncn[nH]1)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C17H16N4OS4/c1-9-4-5-10-11(6-9)21(12(22)7-24-16-18-8-19-20-16)17(2,3)14-13(10)15(23)26-25-14/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKeyQWNWDLHBLVRJJV-UHFFFAOYSA-N
XLogP5.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 621944) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is Cc1ccc2c(c1)N(C(=O)CSc1ncn[nH]1)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is QWNWDLHBLVRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS4/c1-9-4-5-10-11(6-9)21(12(22)7-24-16-18-8-19-20-16)17(2,3)14-13(10)15(23)26-25-14/h4-6,8H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 420.61 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 621944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).