3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine

C19H18Cl2N8S2 — CID 139224322

About 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine

3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine (PubChem CID 139224322) has the molecular formula C19H18Cl2N8S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
• PubChem CID: 139224322
• Molecular Formula: C19H18Cl2N8S2
• Molecular Weight: 493.45 g/mol
• Exact Mass: 492.05
• IUPAC Name: 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
• SMILES: Nn1c(SCCCSc2nnc(-c3ccc(Cl)cc3)n2N)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H18Cl2N8S2/c20-14-6-2-12(3-7-14)16-24-26-18(28(16)22)30-10-1-11-31-19-27-25-17(29(19)23)13-4-8-15(21)9-5-13/h2-9H,1,10-11,22-23H2
• InChIKey: RJFMOUSTEQYLHP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine?

The IUPAC name of 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine (CID 139224322) is 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine.

What is the SMILES notation for 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine?

The canonical SMILES for 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCCCSc2nnc(-c3ccc(Cl)cc3)n2N)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine?

The InChIKey is RJFMOUSTEQYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N8S2/c20-14-6-2-12(3-7-14)16-24-26-18(28(16)22)30-10-1-11-31-19-27-25-17(29(19)23)13-4-8-15(21)9-5-13/h2-9H,1,10-11,22-23H2.

What are the key properties of 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine?

3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 493.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 139224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).