5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole

C10H9Cl2N3S2 — CID 7785138

IUPAC5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(Cl)c(SCCSc2ncn[nH]2)c1
InChIInChI=1S/C10H9Cl2N3S2/c11-7-1-2-8(12)9(5-7)16-3-4-17-10-13-6-14-15-10/h1-2,5-6H,3-4H2,(H,13,14,15)
InChIKeyYKOMCEPBAYEOHC-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.00
Rot. Bonds5

About 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole

5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7785138) has the molecular formula C10H9Cl2N3S2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole
PubChem CID7785138
Molecular FormulaC10H9Cl2N3S2
Molecular Weight306.24 g/mol
Exact Mass304.96
IUPAC Name5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole
SMILESClc1ccc(Cl)c(SCCSc2ncn[nH]2)c1
InChIInChI=1S/C10H9Cl2N3S2/c11-7-1-2-8(12)9(5-7)16-3-4-17-10-13-6-14-15-10/h1-2,5-6H,3-4H2,(H,13,14,15)
InChIKeyYKOMCEPBAYEOHC-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.00
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 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole (CID 7785138) is 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole is Clc1ccc(Cl)c(SCCSc2ncn[nH]2)c1.
What is the InChIKey of 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is YKOMCEPBAYEOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3S2/c11-7-1-2-8(12)9(5-7)16-3-4-17-10-13-6-14-15-10/h1-2,5-6H,3-4H2,(H,13,14,15).
What are the key properties of 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole?
5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 306.24 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7785138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).