[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

C11H14N4OS2 — CID 167760698

IUPAC[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1n[nH]c(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C11H14N4OS2/c1-18(2,16)15-11-12-10(13-14-11)9-6-7-4-3-5-8(7)17-9/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyOOBQBUCGJNYBQI-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.38
Rot. Bonds2

About [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 167760698) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID167760698
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCS(C)(=O)=Nc1n[nH]c(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C11H14N4OS2/c1-18(2,16)15-11-12-10(13-14-11)9-6-7-4-3-5-8(7)17-9/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyOOBQBUCGJNYBQI-UHFFFAOYSA-N
XLogP2.38
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 167760698) is [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is CS(C)(=O)=Nc1n[nH]c(-c2cc3c(s2)CCC3)n1.
What is the InChIKey of [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is OOBQBUCGJNYBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-18(2,16)15-11-12-10(13-14-11)9-6-7-4-3-5-8(7)17-9/h6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 282.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 167760698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).