propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C15H12F8IN3O2S — CID 156663942

IUPACpropan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C(I)=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C15H12F8IN3O2S/c1-8(2)29-14(28)12(24)6-27-7-25-13(26-27)9-3-10(15(16,17)18)5-11(4-9)30(19,20,21,22)23/h3-8H,1-2H3/b12-6+
InChIKeyTXYAZQCAPTTZPW-WUXMJOGZSA-N
MW577.24 g/mol
LogP6.81
Rot. Bonds5

About propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 156663942) has the molecular formula C15H12F8IN3O2S and a molecular weight of 577.24 g/mol. Its IUPAC name is propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID156663942
Molecular FormulaC15H12F8IN3O2S
Molecular Weight577.24 g/mol
Exact Mass576.96
IUPAC Namepropan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C(I)=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C15H12F8IN3O2S/c1-8(2)29-14(28)12(24)6-27-7-25-13(26-27)9-3-10(15(16,17)18)5-11(4-9)30(19,20,21,22)23/h3-8H,1-2H3/b12-6+
InChIKeyTXYAZQCAPTTZPW-WUXMJOGZSA-N
XLogP6.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.24
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 156663942) is propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C(I)=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is TXYAZQCAPTTZPW-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H12F8IN3O2S/c1-8(2)29-14(28)12(24)6-27-7-25-13(26-27)9-3-10(15(16,17)18)5-11(4-9)30(19,20,21,22)23/h3-8H,1-2H3/b12-6+.
What are the key properties of propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 577.24 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 156663942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).