2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

C29H26BrN3O7S2 — CID 127039956

About 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 127039956) has the molecular formula C29H26BrN3O7S2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 127039956
• Molecular Formula: C29H26BrN3O7S2
• Molecular Weight: 672.58 g/mol
• Exact Mass: 671.04
• IUPAC Name: 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)ccc1OC(C)=O
• InChI: InChI=1S/C29H26BrN3O7S2/c1-19(34)40-25-14-4-20(18-26(25)38-2)5-15-27(35)39-16-17-41-29-31-28(21-6-12-24(13-7-21)42(3,36)37)33(32-29)23-10-8-22(30)9-11-23/h4-15,18H,16-17H2,1-3H3/b15-5+
• InChIKey: QMNRIEXXZNKIEN-PJQLUOCWSA-N
• XLogP: 5.38
• TPSA: 126.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (CID 127039956) is 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)ccc1OC(C)=O.

What is the InChIKey of 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is QMNRIEXXZNKIEN-PJQLUOCWSA-N. The full InChI is InChI=1S/C29H26BrN3O7S2/c1-19(34)40-25-14-4-20(18-26(25)38-2)5-15-27(35)39-16-17-41-29-31-28(21-6-12-24(13-7-21)42(3,36)37)33(32-29)23-10-8-22(30)9-11-23/h4-15,18H,16-17H2,1-3H3/b15-5+.

What are the key properties of 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?

2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 672.58 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).