5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole

C6H8N6S2 — CID 87074156

IUPAC5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CSSCc2ncn[nH]2)n1
InChIInChI=1S/C6H8N6S2/c1(5-7-3-9-11-5)13-14-2-6-8-4-10-12-6/h3-4H,1-2H2,(H,7,9,11)(H,8,10,12)
InChIKeyWNNCFQQCOOMKHB-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.00
Rot. Bonds5

About 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole

5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole (PubChem CID 87074156) has the molecular formula C6H8N6S2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole
PubChem CID87074156
Molecular FormulaC6H8N6S2
Molecular Weight228.31 g/mol
Exact Mass228.03
IUPAC Name5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CSSCc2ncn[nH]2)n1
InChIInChI=1S/C6H8N6S2/c1(5-7-3-9-11-5)13-14-2-6-8-4-10-12-6/h3-4H,1-2H2,(H,7,9,11)(H,8,10,12)
InChIKeyWNNCFQQCOOMKHB-UHFFFAOYSA-N
XLogP1.00
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole (CID 87074156) is 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole is c1n[nH]c(CSSCc2ncn[nH]2)n1.
What is the InChIKey of 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole?
The InChIKey is WNNCFQQCOOMKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6S2/c1(5-7-3-9-11-5)13-14-2-6-8-4-10-12-6/h3-4H,1-2H2,(H,7,9,11)(H,8,10,12).
What are the key properties of 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole?
5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole has a molecular weight of 228.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1H-1,2,4-triazol-5-ylmethyldisulfanyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 87074156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).