4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C24H33N5O2S — CID 136503223

About 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 136503223) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
• PubChem CID: 136503223
• Molecular Formula: C24H33N5O2S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.24
• IUPAC Name: 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
• SMILES: CCc1ccc(-n2c(SN)nnc2-c2cc(C(C)C)c(O)cc2O)cc1N(C)CC(C)C
• InChI: InChI=1S/C24H33N5O2S/c1-7-16-8-9-17(10-20(16)28(6)13-14(2)3)29-23(26-27-24(29)32-25)19-11-18(15(4)5)21(30)12-22(19)31/h8-12,14-15,30-31H,7,13,25H2,1-6H3
• InChIKey: FHOKXFOJICMXDL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?

The IUPAC name of 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 136503223) is 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

What is the SMILES notation for 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?

The canonical SMILES for 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CCc1ccc(-n2c(SN)nnc2-c2cc(C(C)C)c(O)cc2O)cc1N(C)CC(C)C.

What is the InChIKey of 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?

The InChIKey is FHOKXFOJICMXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-7-16-8-9-17(10-20(16)28(6)13-14(2)3)29-23(26-27-24(29)32-25)19-11-18(15(4)5)21(30)12-22(19)31/h8-12,14-15,30-31H,7,13,25H2,1-6H3.

What are the key properties of 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?

4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 455.63 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-aminosulfanyl-4-[4-ethyl-3-[methyl(2-methylpropyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 136503223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).