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

C20H22N8O2S2 — CID 139224320

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

3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 139224320) has the molecular formula C20H22N8O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
• PubChem CID: 139224320
• Molecular Formula: C20H22N8O2S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.13
• IUPAC Name: 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
• SMILES: COc1ccc(-c2nnc(SCCSc3nnc(-c4ccc(OC)cc4)n3N)n2N)cc1
• InChI: InChI=1S/C20H22N8O2S2/c1-29-15-7-3-13(4-8-15)17-23-25-19(27(17)21)31-11-12-32-20-26-24-18(28(20)22)14-5-9-16(30-2)10-6-14/h3-10H,11-12,21-22H2,1-2H3
• InChIKey: IBBIYMARTWALJX-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 139224320) is 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

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

The canonical SMILES for 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCCSc3nnc(-c4ccc(OC)cc4)n3N)n2N)cc1.

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

The InChIKey is IBBIYMARTWALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S2/c1-29-15-7-3-13(4-8-15)17-23-25-19(27(17)21)31-11-12-32-20-26-24-18(28(20)22)14-5-9-16(30-2)10-6-14/h3-10H,11-12,21-22H2,1-2H3.

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

3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 470.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 139224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).