(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid

C18H9F7N4O2 — CID 86580620

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(F)c1
InChIInChI=1S/C18H9F7N4O2/c19-13-3-10(5-26-6-13)14(16(30)31)7-29-8-27-15(28-29)9-1-11(17(20,21)22)4-12(2-9)18(23,24)25/h1-8H,(H,30,31)/b14-7+
InChIKeyHHTKCQQEPRWTST-VGOFMYFVSA-N
MW446.28 g/mol
LogP4.60
Rot. Bonds4

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid (PubChem CID 86580620) has the molecular formula C18H9F7N4O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid
PubChem CID86580620
Molecular FormulaC18H9F7N4O2
Molecular Weight446.28 g/mol
Exact Mass446.06
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(F)c1
InChIInChI=1S/C18H9F7N4O2/c19-13-3-10(5-26-6-13)14(16(30)31)7-29-8-27-15(28-29)9-1-11(17(20,21)22)4-12(2-9)18(23,24)25/h1-8H,(H,30,31)/b14-7+
InChIKeyHHTKCQQEPRWTST-VGOFMYFVSA-N
XLogP4.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid (CID 86580620) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid is O=C(O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncc(F)c1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is HHTKCQQEPRWTST-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H9F7N4O2/c19-13-3-10(5-26-6-13)14(16(30)31)7-29-8-27-15(28-29)9-1-11(17(20,21)22)4-12(2-9)18(23,24)25/h1-8H,(H,30,31)/b14-7+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 446.28 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 86580620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).