4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate

C30H33N5O2S — CID 4032077

About 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate

4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (PubChem CID 4032077) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
• PubChem CID: 4032077
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
• SMILES: CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(C(C)(C)C)cc2)[n+]1-c1ccc(C)cc1)c1ccc([O-])cc1
• InChI: InChI=1S/C30H33N5O2S/c1-6-26(21-11-17-25(36)18-12-21)31-32-27(37)19-38-29-34-33-28(35(29)24-15-7-20(2)8-16-24)22-9-13-23(14-10-22)30(3,4)5/h7-18H,6,19H2,1-5H3,(H2,31,32,36,37)
• InChIKey: YZDNSRKHEAOLLQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

The IUPAC name of 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (CID 4032077) is 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.

What is the SMILES notation for 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

The canonical SMILES for 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(C(C)(C)C)cc2)[n+]1-c1ccc(C)cc1)c1ccc([O-])cc1.

What is the InChIKey of 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

The InChIKey is YZDNSRKHEAOLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c1-6-26(21-11-17-25(36)18-12-21)31-32-27(37)19-38-29-34-33-28(35(29)24-15-7-20(2)8-16-24)22-9-13-23(14-10-22)30(3,4)5/h7-18H,6,19H2,1-5H3,(H2,31,32,36,37).

What are the key properties of 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate has a molecular weight of 527.69 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is sourced from PubChem (CID 4032077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).