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

C7H10N6S — CID 62117003

IUPAC4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1nncn1C)n1cn[nH]c1=S
InChIInChI=1S/C7H10N6S/c1-5(6-10-8-3-12(6)2)13-4-9-11-7(13)14/h3-5H,1-2H3,(H,11,14)
InChIKeyPDPUAZXGEMYSLQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.68
Rot. Bonds2

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

4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 62117003) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID62117003
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1nncn1C)n1cn[nH]c1=S
InChIInChI=1S/C7H10N6S/c1-5(6-10-8-3-12(6)2)13-4-9-11-7(13)14/h3-5H,1-2H3,(H,11,14)
InChIKeyPDPUAZXGEMYSLQ-UHFFFAOYSA-N
XLogP0.68
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 62117003) is 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is CC(c1nncn1C)n1cn[nH]c1=S.
What is the InChIKey of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PDPUAZXGEMYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-5(6-10-8-3-12(6)2)13-4-9-11-7(13)14/h3-5H,1-2H3,(H,11,14).
What are the key properties of 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 210.27 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62117003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).