5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole

C4H4N6S8 — CID 170702799

IUPAC5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SSSSSSSSc2ncn[nH]2)n1
InChIInChI=1S/C4H4N6S8/c1-5-3(9-7-1)11-13-15-17-18-16-14-12-4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)
InChIKeyIDEZSAUEDRLKGW-UHFFFAOYSA-N
MW392.65 g/mol
LogP4.61
Rot. Bonds9

About 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole

5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole (PubChem CID 170702799) has the molecular formula C4H4N6S8 and a molecular weight of 392.65 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
PubChem CID170702799
Molecular FormulaC4H4N6S8
Molecular Weight392.65 g/mol
Exact Mass391.83
IUPAC Name5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SSSSSSSSc2ncn[nH]2)n1
InChIInChI=1S/C4H4N6S8/c1-5-3(9-7-1)11-13-15-17-18-16-14-12-4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)
InChIKeyIDEZSAUEDRLKGW-UHFFFAOYSA-N
XLogP4.61
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
1H-1,2,4-triazol-5-ylsulfanylmethanamine
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5-[(2-fluorophenyl)disulfanyl]-1H-1,2,4-triazole
CID 66561830
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidamide
CID 71393351
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine
CID 15141771
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 43187871
3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
CID 62579196
5-thiophen-2-ylsulfanyl-1H-1,2,4-triazole
CID 141130779
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439
5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 22401460

Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole (CID 170702799) is 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole is c1n[nH]c(SSSSSSSSc2ncn[nH]2)n1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole?
The InChIKey is IDEZSAUEDRLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6S8/c1-5-3(9-7-1)11-13-15-17-18-16-14-12-4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10).
What are the key properties of 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole?
5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole has a molecular weight of 392.65 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-yloctasulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 170702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).