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

C10H14N6S — CID 55201333

IUPAC3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1CCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H14N6S/c1-15-6-11-12-8(15)4-5-16-9(7-2-3-7)13-14-10(16)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyBWYUREPTOXGFOD-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.19
Rot. Bonds4

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

3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 55201333) has the molecular formula C10H14N6S and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID55201333
Molecular FormulaC10H14N6S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Name3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnnc1CCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H14N6S/c1-15-6-11-12-8(15)4-5-16-9(7-2-3-7)13-14-10(16)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyBWYUREPTOXGFOD-UHFFFAOYSA-N
XLogP1.19
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.19
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 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 55201333) is 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cn1cnnc1CCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BWYUREPTOXGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6S/c1-15-6-11-12-8(15)4-5-16-9(7-2-3-7)13-14-10(16)17/h6-7H,2-5H2,1H3,(H,14,17).
What are the key properties of 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55201333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).