3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C31H28BrN3O8S2 — CID 127040316

IUPAC3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIInChI=1S/C31H28BrN3O8S2/c1-20(36)42-27-15-5-22(19-28(27)43-21(2)37)6-16-29(38)41-17-4-18-44-31-33-30(23-7-13-26(14-8-23)45(3,39)40)35(34-31)25-11-9-24(32)10-12-25/h5-16,19H,4,17-18H2,1-3H3/b16-6+
InChIKeyNCAJXGYQGGKOJU-OMCISZLKSA-N
MW714.62 g/mol
LogP5.69
Rot. Bonds12

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

3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 127040316) has the molecular formula C31H28BrN3O8S2 and a molecular weight of 714.62 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID127040316
Molecular FormulaC31H28BrN3O8S2
Molecular Weight714.62 g/mol
Exact Mass713.05
IUPAC Name3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O
InChIInChI=1S/C31H28BrN3O8S2/c1-20(36)42-27-15-5-22(19-28(27)43-21(2)37)6-16-29(38)41-17-4-18-44-31-33-30(23-7-13-26(14-8-23)45(3,39)40)35(34-31)25-11-9-24(32)10-12-25/h5-16,19H,4,17-18H2,1-3H3/b16-6+
InChIKeyNCAJXGYQGGKOJU-OMCISZLKSA-N
XLogP5.69
TPSA143.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 127040316) is 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Br)cc3)n2)cc1OC(C)=O.
What is the InChIKey of 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is NCAJXGYQGGKOJU-OMCISZLKSA-N. The full InChI is InChI=1S/C31H28BrN3O8S2/c1-20(36)42-27-15-5-22(19-28(27)43-21(2)37)6-16-29(38)41-17-4-18-44-31-33-30(23-7-13-26(14-8-23)45(3,39)40)35(34-31)25-11-9-24(32)10-12-25/h5-16,19H,4,17-18H2,1-3H3/b16-6+.
What are the key properties of 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 714.62 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).