2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate

C30H31N5O2S — CID 46924404

About 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate

2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate (PubChem CID 46924404) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate.

Molecular Properties

• Compound Name: 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate
• PubChem CID: 46924404
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate
• SMILES: C=CCc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccccc2)c1[O-]
• InChI: InChI=1S/C30H31N5O2S/c1-5-10-21-11-9-12-23(27(21)37)19-31-32-26(36)20-38-29-34-33-28(35(29)25-13-7-6-8-14-25)22-15-17-24(18-16-22)30(2,3)4/h5-9,11-19H,1,10,20H2,2-4H3,(H2,31,32,36,37)
• InChIKey: NYGYNZLTTGETCZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate?

The IUPAC name of 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate (CID 46924404) is 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate.

What is the SMILES notation for 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate?

The canonical SMILES for 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate is C=CCc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccccc2)c1[O-].

What is the InChIKey of 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate?

The InChIKey is NYGYNZLTTGETCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-5-10-21-11-9-12-23(27(21)37)19-31-32-26(36)20-38-29-34-33-28(35(29)25-13-7-6-8-14-25)22-15-17-24(18-16-22)30(2,3)4/h5-9,11-19H,1,10,20H2,2-4H3,(H2,31,32,36,37).

What are the key properties of 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate?

2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate has a molecular weight of 525.68 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate is sourced from PubChem (CID 46924404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).