methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate

C28H22F3N5O4S — CID 136811680

About methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate

methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate (PubChem CID 136811680) has the molecular formula C28H22F3N5O4S and a molecular weight of 581.58 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
• PubChem CID: 136811680
• Molecular Formula: C28H22F3N5O4S
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.13
• IUPAC Name: methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate
• SMILES: COC(=O)C(=C(O)CSc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H22F3N5O4S/c1-39-19-12-10-16(11-13-19)25-34-35-27(36(25)18-7-5-6-17(14-18)28(29,30)31)41-15-22(37)23(26(38)40-2)24-32-20-8-3-4-9-21(20)33-24/h3-14,37H,15H2,1-2H3,(H,32,33)
• InChIKey: LKQVMGVXOJPSGU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?

The IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate (CID 136811680) is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate.

What is the SMILES notation for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?

The canonical SMILES for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate is COC(=O)C(=C(O)CSc1nnc(-c2ccc(OC)cc2)n1-c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1.

What is the InChIKey of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?

The InChIKey is LKQVMGVXOJPSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O4S/c1-39-19-12-10-16(11-13-19)25-34-35-27(36(25)18-7-5-6-17(14-18)28(29,30)31)41-15-22(37)23(26(38)40-2)24-32-20-8-3-4-9-21(20)33-24/h3-14,37H,15H2,1-2H3,(H,32,33).

What are the key properties of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate?

methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate has a molecular weight of 581.58 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]but-2-enoate is sourced from PubChem (CID 136811680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).