[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C30H26F6N6O5 — CID 86672059

IUPAC[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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)cc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F6N6O5/c1-17(2)45-23-11-19(9-21(13-23)29(31,32)33)27-37-15-41(39-27)7-5-25(43)47-26(44)6-8-42-16-38-28(40-42)20-10-22(30(34,35)36)14-24(12-20)46-18(3)4/h5-18H,1-4H3/b7-5-,8-6-
InChIKeyGXNSNMDJNZOKQY-SFECMWDFSA-N
MW664.56 g/mol
LogP6.53
Rot. Bonds10

About [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 86672059) has the molecular formula C30H26F6N6O5 and a molecular weight of 664.56 g/mol. Its IUPAC name is [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID86672059
Molecular FormulaC30H26F6N6O5
Molecular Weight664.56 g/mol
Exact Mass664.19
IUPAC Name[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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)cc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F6N6O5/c1-17(2)45-23-11-19(9-21(13-23)29(31,32)33)27-37-15-41(39-27)7-5-25(43)47-26(44)6-8-42-16-38-28(40-42)20-10-22(30(34,35)36)14-24(12-20)46-18(3)4/h5-18H,1-4H3/b7-5-,8-6-
InChIKeyGXNSNMDJNZOKQY-SFECMWDFSA-N
XLogP6.53
TPSA123.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 86672059) is [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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)cc(C(F)(F)F)c4)n3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is GXNSNMDJNZOKQY-SFECMWDFSA-N. The full InChI is InChI=1S/C30H26F6N6O5/c1-17(2)45-23-11-19(9-21(13-23)29(31,32)33)27-37-15-41(39-27)7-5-25(43)47-26(44)6-8-42-16-38-28(40-42)20-10-22(30(34,35)36)14-24(12-20)46-18(3)4/h5-18H,1-4H3/b7-5-,8-6-.
What are the key properties of [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
[(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 664.56 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 86672059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).