N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide

C9H16N4OS2 — CID 99805831

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
SMILESCCn1c(CCNC(=O)CSC)n[nH]c1=S
InChIInChI=1S/C9H16N4OS2/c1-3-13-7(11-12-9(13)15)4-5-10-8(14)6-16-2/h3-6H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyVGBORMFOYSCIIU-UHFFFAOYSA-N
MW260.39 g/mol
LogP0.98
Rot. Bonds6

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide (PubChem CID 99805831) has the molecular formula C9H16N4OS2 and a molecular weight of 260.39 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
PubChem CID99805831
Molecular FormulaC9H16N4OS2
Molecular Weight260.39 g/mol
Exact Mass260.08
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
SMILESCCn1c(CCNC(=O)CSC)n[nH]c1=S
InChIInChI=1S/C9H16N4OS2/c1-3-13-7(11-12-9(13)15)4-5-10-8(14)6-16-2/h3-6H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyVGBORMFOYSCIIU-UHFFFAOYSA-N
XLogP0.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 56562547
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56561968
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
CID 122154802
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
CID 56578545
(E)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 95179100
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151
N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 56562425
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56578188
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 56562494

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide (CID 99805831) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide is CCn1c(CCNC(=O)CSC)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide?
The InChIKey is VGBORMFOYSCIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS2/c1-3-13-7(11-12-9(13)15)4-5-10-8(14)6-16-2/h3-6H2,1-2H3,(H,10,14)(H,12,15).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide has a molecular weight of 260.39 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 99805831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).