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

C19H15F3N4O3 — CID 121367865

IUPAC(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C19H15F3N4O3/c1-11-5-13(7-14(6-11)19(20,21)22)17-24-10-26(25-17)9-15(18(27)28)12-3-4-16(29-2)23-8-12/h3-10H,1-2H3,(H,27,28)/b15-9+
InChIKeyUBYGZKUGLSAQHO-OQLLNIDSSA-N
MW404.35 g/mol
LogP3.76
Rot. Bonds5

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

(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 121367865) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID121367865
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C19H15F3N4O3/c1-11-5-13(7-14(6-11)19(20,21)22)17-24-10-26(25-17)9-15(18(27)28)12-3-4-16(29-2)23-8-12/h3-10H,1-2H3,(H,27,28)/b15-9+
InChIKeyUBYGZKUGLSAQHO-OQLLNIDSSA-N
XLogP3.76
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.76
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)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 121367865) is (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.
What is the InChIKey of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is UBYGZKUGLSAQHO-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-11-5-13(7-14(6-11)19(20,21)22)17-24-10-26(25-17)9-15(18(27)28)12-3-4-16(29-2)23-8-12/h3-10H,1-2H3,(H,27,28)/b15-9+.
What are the key properties of (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 404.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 121367865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).