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

C19H10F6N6O — CID 86580945

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide
SMILESN#Cc1cncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1
InChIInChI=1S/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/b15-8+
InChIKeyXFAWILMALHSKCU-OVCLIPMQSA-N
MW452.32 g/mol
LogP3.73
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide (PubChem CID 86580945) has the molecular formula C19H10F6N6O and a molecular weight of 452.32 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide
PubChem CID86580945
Molecular FormulaC19H10F6N6O
Molecular Weight452.32 g/mol
Exact Mass452.08
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide
SMILESN#Cc1cncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1
InChIInChI=1S/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/b15-8+
InChIKeyXFAWILMALHSKCU-OVCLIPMQSA-N
XLogP3.73
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 53.73
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-(5-cyano-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide (CID 86580945) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-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-(5-cyano-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide is N#Cc1cncc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)c1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide?
The InChIKey is XFAWILMALHSKCU-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H10F6N6O/c20-18(21,22)13-2-11(3-14(4-13)19(23,24)25)17-29-9-31(30-17)8-15(16(27)32)12-1-10(5-26)6-28-7-12/h1-4,6-9H,(H2,27,32)/b15-8+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyano-3-pyridinyl)prop-2-enamide has a molecular weight of 452.32 g/mol, XLogP of 3.73, 4 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-(5-cyano-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 86580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).