4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole

C9H14N6S2 — CID 20793649

IUPAC4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole
SMILESc1n[nH]nc1SCCCCCSc1cn[nH]n1
InChIInChI=1S/C9H14N6S2/c1(2-4-16-8-6-10-14-12-8)3-5-17-9-7-11-15-13-9/h6-7H,1-5H2,(H,10,12,14)(H,11,13,15)
InChIKeyKWJSBXVYDWYNCT-UHFFFAOYSA-N
MW270.39 g/mol
LogP1.98
Rot. Bonds8

About 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole

4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole (PubChem CID 20793649) has the molecular formula C9H14N6S2 and a molecular weight of 270.39 g/mol. Its IUPAC name is 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole
PubChem CID20793649
Molecular FormulaC9H14N6S2
Molecular Weight270.39 g/mol
Exact Mass270.07
IUPAC Name4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole
SMILESc1n[nH]nc1SCCCCCSc1cn[nH]n1
InChIInChI=1S/C9H14N6S2/c1(2-4-16-8-6-10-14-12-8)3-5-17-9-7-11-15-13-9/h6-7H,1-5H2,(H,10,12,14)(H,11,13,15)
InChIKeyKWJSBXVYDWYNCT-UHFFFAOYSA-N
XLogP1.98
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole?
The IUPAC name of 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole (CID 20793649) is 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole is c1n[nH]nc1SCCCCCSc1cn[nH]n1.
What is the InChIKey of 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole?
The InChIKey is KWJSBXVYDWYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S2/c1(2-4-16-8-6-10-14-12-8)3-5-17-9-7-11-15-13-9/h6-7H,1-5H2,(H,10,12,14)(H,11,13,15).
What are the key properties of 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole?
4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole has a molecular weight of 270.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2H-triazol-4-ylsulfanyl)pentylsulfanyl]-2H-triazole is sourced from PubChem (CID 20793649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).