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

C11H10N4S3 — CID 55260466

IUPAC4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1CCc1cscn1
InChIInChI=1S/C11H10N4S3/c16-11-14-13-10(9-2-1-5-18-9)15(11)4-3-8-6-17-7-12-8/h1-2,5-7H,3-4H2,(H,14,16)
InChIKeyPPUSECFYUIZNMT-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.37
Rot. Bonds4

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

4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55260466) has the molecular formula C11H10N4S3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55260466
Molecular FormulaC11H10N4S3
Molecular Weight294.43 g/mol
Exact Mass294.01
IUPAC Name4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1CCc1cscn1
InChIInChI=1S/C11H10N4S3/c16-11-14-13-10(9-2-1-5-18-9)15(11)4-3-8-6-17-7-12-8/h1-2,5-7H,3-4H2,(H,14,16)
InChIKeyPPUSECFYUIZNMT-UHFFFAOYSA-N
XLogP3.37
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 2744111
4-propyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 16359354
4-cyclohexyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 24019235
Guanidine;4-thiophen-2-yl-1,3-thiazole
CID 161699994
4-ethyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 10402209
N-(4-methyl-1,3-thiazol-2-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18129886
4-[(1E)-2-(1-methylpyrrol-2-yl)-1-azavinyl]-5-(2-thienyl)-1,2,4-triazole-3-thi ol
CID 24211432
4-methyl-5-[3-(1H-pyrrol-1-yl)-2-thienyl]-4H-1,2,4-triazol-3-ylhydrosulfide
CID 30772664
2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 30808000
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 54963992
4-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 54963993
4-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 54964690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 55260466) is 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1CCc1cscn1.
What is the InChIKey of 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PPUSECFYUIZNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S3/c16-11-14-13-10(9-2-1-5-18-9)15(11)4-3-8-6-17-7-12-8/h1-2,5-7H,3-4H2,(H,14,16).
What are the key properties of 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55260466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).