[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C28H24F6N8O5 — CID 86672063

IUPAC[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(=O)/C=C\n3cnc(-c4cc(OC(C)C)nc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C28H24F6N8O5/c1-15(2)45-21-11-17(9-19(37-21)27(29,30)31)25-35-13-41(39-25)7-5-23(43)47-24(44)6-8-42-14-36-26(40-42)18-10-20(28(32,33)34)38-22(12-18)46-16(3)4/h5-16H,1-4H3/b7-5-,8-6-
InChIKeyHGBBHOHVOMHIER-SFECMWDFSA-N
MW666.54 g/mol
LogP5.32
Rot. Bonds10

About [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 86672063) has the molecular formula C28H24F6N8O5 and a molecular weight of 666.54 g/mol. Its IUPAC name is [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID86672063
Molecular FormulaC28H24F6N8O5
Molecular Weight666.54 g/mol
Exact Mass666.18
IUPAC Name[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(=O)/C=C\n3cnc(-c4cc(OC(C)C)nc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C28H24F6N8O5/c1-15(2)45-21-11-17(9-19(37-21)27(29,30)31)25-35-13-41(39-25)7-5-23(43)47-24(44)6-8-42-14-36-26(40-42)18-10-20(28(32,33)34)38-22(12-18)46-16(3)4/h5-16H,1-4H3/b7-5-,8-6-
InChIKeyHGBBHOHVOMHIER-SFECMWDFSA-N
XLogP5.32
TPSA149.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 86672063) is [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(=O)/C=C\n3cnc(-c4cc(OC(C)C)nc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is HGBBHOHVOMHIER-SFECMWDFSA-N. The full InChI is InChI=1S/C28H24F6N8O5/c1-15(2)45-21-11-17(9-19(37-21)27(29,30)31)25-35-13-41(39-25)7-5-23(43)47-24(44)6-8-42-14-36-26(40-42)18-10-20(28(32,33)34)38-22(12-18)46-16(3)4/h5-16H,1-4H3/b7-5-,8-6-.
What are the key properties of [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
[(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 666.54 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 86672063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).