propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C21H18F4N4O2 — CID 121367861

IUPACpropan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N4O2/c1-12(2)31-20(30)18(15-7-17(22)9-26-8-15)10-29-11-27-19(28-29)14-4-13(3)5-16(6-14)21(23,24)25/h4-12H,1-3H3/b18-10+
InChIKeyVRWMLHAJMWDPRH-VCHYOVAHSA-N
MW434.39 g/mol
LogP4.76
Rot. Bonds5

About propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 121367861) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID121367861
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Namepropan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F4N4O2/c1-12(2)31-20(30)18(15-7-17(22)9-26-8-15)10-29-11-27-19(28-29)14-4-13(3)5-16(6-14)21(23,24)25/h4-12H,1-3H3/b18-10+
InChIKeyVRWMLHAJMWDPRH-VCHYOVAHSA-N
XLogP4.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 121367861) is propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is VRWMLHAJMWDPRH-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-12(2)31-20(30)18(15-7-17(22)9-26-8-15)10-29-11-27-19(28-29)14-4-13(3)5-16(6-14)21(23,24)25/h4-12H,1-3H3/b18-10+.
What are the key properties of propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 434.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 121367861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).