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

C29H26FN3O7S2 — CID 127040306

IUPAC2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)ccc1OC(C)=O
InChIInChI=1S/C29H26FN3O7S2/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+
InChIKeyOLDACUFWYYQUIR-PJQLUOCWSA-N
MW611.67 g/mol
LogP4.76
Rot. Bonds11

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

2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 127040306) has the molecular formula C29H26FN3O7S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
PubChem CID127040306
Molecular FormulaC29H26FN3O7S2
Molecular Weight611.67 g/mol
Exact Mass611.12
IUPAC Name2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)ccc1OC(C)=O
InChIInChI=1S/C29H26FN3O7S2/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+
InChIKeyOLDACUFWYYQUIR-PJQLUOCWSA-N
XLogP4.76
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-[[1-(4-fluorophenyl)-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-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (CID 127040306) is 2-[[1-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc3)n2)ccc1OC(C)=O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is OLDACUFWYYQUIR-PJQLUOCWSA-N. The full InChI is InChI=1S/C29H26FN3O7S2/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-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
2-[[1-(4-fluorophenyl)-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 611.67 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-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 127040306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).