4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole

C8H12N6S2 — CID 20793647

IUPAC4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
SMILESc1n[nH]nc1SCCCCSc1cn[nH]n1
InChIInChI=1S/C8H12N6S2/c1(3-15-7-5-9-13-11-7)2-4-16-8-6-10-14-12-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14)
InChIKeyYFBJRLNWQGSGRH-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.59
Rot. Bonds7

About 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole

4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole (PubChem CID 20793647) has the molecular formula C8H12N6S2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
PubChem CID20793647
Molecular FormulaC8H12N6S2
Molecular Weight256.36 g/mol
Exact Mass256.06
IUPAC Name4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
SMILESc1n[nH]nc1SCCCCSc1cn[nH]n1
InChIInChI=1S/C8H12N6S2/c1(3-15-7-5-9-13-11-7)2-4-16-8-6-10-14-12-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14)
InChIKeyYFBJRLNWQGSGRH-UHFFFAOYSA-N
XLogP1.59
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole?
The IUPAC name of 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole (CID 20793647) is 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole is c1n[nH]nc1SCCCCSc1cn[nH]n1.
What is the InChIKey of 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole?
The InChIKey is YFBJRLNWQGSGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S2/c1(3-15-7-5-9-13-11-7)2-4-16-8-6-10-14-12-8/h5-6H,1-4H2,(H,9,11,13)(H,10,12,14).
What are the key properties of 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole?
4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole has a molecular weight of 256.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole is sourced from PubChem (CID 20793647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).