4-(2-phenylsulfanylethylsulfanyl)-2H-triazole

C10H11N3S2 — CID 84596368

IUPAC4-(2-phenylsulfanylethylsulfanyl)-2H-triazole
SMILESc1ccc(SCCSc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3S2/c1-2-4-9(5-3-1)14-6-7-15-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVBYOVMDGXVZLKL-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.69
Rot. Bonds5

About 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole

4-(2-phenylsulfanylethylsulfanyl)-2H-triazole (PubChem CID 84596368) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole.

Molecular Properties

Compound Name4-(2-phenylsulfanylethylsulfanyl)-2H-triazole
PubChem CID84596368
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name4-(2-phenylsulfanylethylsulfanyl)-2H-triazole
SMILESc1ccc(SCCSc2cn[nH]n2)cc1
InChIInChI=1S/C10H11N3S2/c1-2-4-9(5-3-1)14-6-7-15-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13)
InChIKeyVBYOVMDGXVZLKL-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenylsulfanylethylsulfanyl)-2H-triazole?
The IUPAC name of 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole (CID 84596368) is 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole.
What is the SMILES notation for 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole?
The canonical SMILES for 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole is c1ccc(SCCSc2cn[nH]n2)cc1.
What is the InChIKey of 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole?
The InChIKey is VBYOVMDGXVZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-2-4-9(5-3-1)14-6-7-15-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13).
What are the key properties of 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole?
4-(2-phenylsulfanylethylsulfanyl)-2H-triazole has a molecular weight of 237.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethylsulfanyl)-2H-triazole is sourced from PubChem (CID 84596368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).