4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C10H9N5OS2 — CID 114184691

IUPAC4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1CCc1ncno1
InChIInChI=1S/C10H9N5OS2/c17-10-14-13-9(7-2-1-5-18-7)15(10)4-3-8-11-6-12-16-8/h1-2,5-6H,3-4H2,(H,14,17)
InChIKeyQASMVUCBHZJRII-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.29
Rot. Bonds4

About 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114184691) has the molecular formula C10H9N5OS2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID114184691
Molecular FormulaC10H9N5OS2
Molecular Weight279.35 g/mol
Exact Mass279.02
IUPAC Name4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1CCc1ncno1
InChIInChI=1S/C10H9N5OS2/c17-10-14-13-9(7-2-1-5-18-7)15(10)4-3-8-11-6-12-16-8/h1-2,5-6H,3-4H2,(H,14,17)
InChIKeyQASMVUCBHZJRII-UHFFFAOYSA-N
XLogP2.29
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106105623
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114537939
4-(3-cyclopentylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106005770
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 79561512
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 31330622

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 114184691) is 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1CCc1ncno1.
What is the InChIKey of 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QASMVUCBHZJRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS2/c17-10-14-13-9(7-2-1-5-18-7)15(10)4-3-8-11-6-12-16-8/h1-2,5-6H,3-4H2,(H,14,17).
What are the key properties of 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 279.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114184691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).