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

C8H9ClN4S2 — CID 106040067

IUPAC3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ccc(Cl)s1
InChIInChI=1S/C8H9ClN4S2/c9-6-2-1-5(15-6)3-4-13-7(10)11-12-8(13)14/h1-2H,3-4H2,(H2,10,11)(H,12,14)
InChIKeyXZVAMEUWJXAETH-UHFFFAOYSA-N
MW260.78 g/mol
LogP2.48
Rot. Bonds3

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

3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106040067) has the molecular formula C8H9ClN4S2 and a molecular weight of 260.78 g/mol. Its IUPAC name is 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID106040067
Molecular FormulaC8H9ClN4S2
Molecular Weight260.78 g/mol
Exact Mass260.00
IUPAC Name3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCc1ccc(Cl)s1
InChIInChI=1S/C8H9ClN4S2/c9-6-2-1-5(15-6)3-4-13-7(10)11-12-8(13)14/h1-2H,3-4H2,(H2,10,11)(H,12,14)
InChIKeyXZVAMEUWJXAETH-UHFFFAOYSA-N
XLogP2.48
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 106040067) is 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCc1ccc(Cl)s1.
What is the InChIKey of 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XZVAMEUWJXAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S2/c9-6-2-1-5(15-6)3-4-13-7(10)11-12-8(13)14/h1-2H,3-4H2,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 260.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106040067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).