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

C19H10F9N5O — CID 121369398

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/b13-7+
InChIKeyPYGCJMYNLPWPIR-NTUHNPAUSA-N
MW495.31 g/mol
LogP4.88
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 121369398) has the molecular formula C19H10F9N5O and a molecular weight of 495.31 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID121369398
Molecular FormulaC19H10F9N5O
Molecular Weight495.31 g/mol
Exact Mass495.07
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/b13-7+
InChIKeyPYGCJMYNLPWPIR-NTUHNPAUSA-N
XLogP4.88
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 54.88
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-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 121369398) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is PYGCJMYNLPWPIR-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/b13-7+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 495.31 g/mol, XLogP of 4.88, 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-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 121369398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).