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

C26H31N5O2S — CID 3936134

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

2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate (PubChem CID 3936134) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate.

Molecular Properties

• Compound Name: 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate
• PubChem CID: 3936134
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate
• SMILES: C=CCc1cccc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2CC)c1[O-]
• InChI: InChI=1S/C26H31N5O2S/c1-6-9-18-10-8-11-20(23(18)33)16-27-28-22(32)17-34-25-30-29-24(31(25)7-2)19-12-14-21(15-13-19)26(3,4)5/h6,8,10-16H,1,7,9,17H2,2-5H3,(H2,27,28,32,33)
• InChIKey: CSCKZPDDWDXVHA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	3.73
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-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate?

The IUPAC name of 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate (CID 3936134) is 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate.

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

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

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

The InChIKey is CSCKZPDDWDXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-6-9-18-10-8-11-20(23(18)33)16-27-28-22(32)17-34-25-30-29-24(31(25)7-2)19-12-14-21(15-13-19)26(3,4)5/h6,8,10-16H,1,7,9,17H2,2-5H3,(H2,27,28,32,33).

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

2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate has a molecular weight of 477.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-prop-2-enylphenolate is sourced from PubChem (CID 3936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).