3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine

C10H10Cl2N4S2 — CID 4854445

IUPAC3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCSc2cc(Cl)ccc2Cl)n[nH]1
InChIInChI=1S/C10H10Cl2N4S2/c11-6-1-2-7(12)8(5-6)17-3-4-18-10-14-9(13)15-16-10/h1-2,5H,3-4H2,(H3,13,14,15,16)
InChIKeyNZYYXYXLTULMTI-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.58
Rot. Bonds5

About 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 4854445) has the molecular formula C10H10Cl2N4S2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID4854445
Molecular FormulaC10H10Cl2N4S2
Molecular Weight321.26 g/mol
Exact Mass319.97
IUPAC Name3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCSc2cc(Cl)ccc2Cl)n[nH]1
InChIInChI=1S/C10H10Cl2N4S2/c11-6-1-2-7(12)8(5-6)17-3-4-18-10-14-9(13)15-16-10/h1-2,5H,3-4H2,(H3,13,14,15,16)
InChIKeyNZYYXYXLTULMTI-UHFFFAOYSA-N
XLogP3.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 4854445) is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCSc2cc(Cl)ccc2Cl)n[nH]1.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NZYYXYXLTULMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4S2/c11-6-1-2-7(12)8(5-6)17-3-4-18-10-14-9(13)15-16-10/h1-2,5H,3-4H2,(H3,13,14,15,16).
What are the key properties of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 321.26 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 4854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).