3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine

C24H31ClN6OS — CID 13490959

About 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine

3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine (PubChem CID 13490959) has the molecular formula C24H31ClN6OS and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 13490959
• Molecular Formula: C24H31ClN6OS
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.20
• IUPAC Name: 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
• SMILES: Cn1nc(NSc2ccc(Cl)cc2)nc1NCCCOc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C24H31ClN6OS/c1-30-24(27-23(28-30)29-33-22-11-9-20(25)10-12-22)26-13-6-16-32-21-8-5-7-19(17-21)18-31-14-3-2-4-15-31/h5,7-12,17H,2-4,6,13-16,18H2,1H3,(H2,26,27,28,29)
• InChIKey: WTRQIJSDDMANNV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine (CID 13490959) is 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine is Cn1nc(NSc2ccc(Cl)cc2)nc1NCCCOc1cccc(CN2CCCCC2)c1.

What is the InChIKey of 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is WTRQIJSDDMANNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6OS/c1-30-24(27-23(28-30)29-33-22-11-9-20(25)10-12-22)26-13-6-16-32-21-8-5-7-19(17-21)18-31-14-3-2-4-15-31/h5,7-12,17H,2-4,6,13-16,18H2,1H3,(H2,26,27,28,29).

What are the key properties of 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine?

3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 487.07 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 13490959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).