(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid

C19H12F6N4O3 — CID 86582736

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C19H12F6N4O3/c1-32-15-3-2-10(7-26-15)14(17(30)31)8-29-9-27-16(28-29)11-4-12(18(20,21)22)6-13(5-11)19(23,24)25/h2-9H,1H3,(H,30,31)/b14-8+
InChIKeyYNOKWYMWDIFOOQ-RIYZIHGNSA-N
MW458.32 g/mol
LogP4.47
Rot. Bonds5

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid (PubChem CID 86582736) has the molecular formula C19H12F6N4O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-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-(6-methoxy-3-pyridinyl)prop-2-enoic acid
PubChem CID86582736
Molecular FormulaC19H12F6N4O3
Molecular Weight458.32 g/mol
Exact Mass458.08
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C19H12F6N4O3/c1-32-15-3-2-10(7-26-15)14(17(30)31)8-29-9-27-16(28-29)11-4-12(18(20,21)22)6-13(5-11)19(23,24)25/h2-9H,1H3,(H,30,31)/b14-8+
InChIKeyYNOKWYMWDIFOOQ-RIYZIHGNSA-N
XLogP4.47
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
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 (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-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-(6-methoxy-3-pyridinyl)prop-2-enoic acid (CID 86582736) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-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-(6-methoxy-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-(6-methoxy-3-pyridinyl)prop-2-enoic acid is COc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid?
The InChIKey is YNOKWYMWDIFOOQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H12F6N4O3/c1-32-15-3-2-10(7-26-15)14(17(30)31)8-29-9-27-16(28-29)11-4-12(18(20,21)22)6-13(5-11)19(23,24)25/h2-9H,1H3,(H,30,31)/b14-8+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoic acid has a molecular weight of 458.32 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(6-methoxy-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 86582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).