(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide

C20H15F6N5O — CID 86581096

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
SMILESCN(C)C(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1
InChIInChI=1S/C20H15F6N5O/c1-30(2)18(32)16(12-3-5-27-6-4-12)10-31-11-28-17(29-31)13-7-14(19(21,22)23)9-15(8-13)20(24,25)26/h3-11H,1-2H3/b16-10+
InChIKeyIKCCTZTVOSEVCJ-MHWRWJLKSA-N
MW455.36 g/mol
LogP4.46
Rot. Bonds4

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide (PubChem CID 86581096) has the molecular formula C20H15F6N5O and a molecular weight of 455.36 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
PubChem CID86581096
Molecular FormulaC20H15F6N5O
Molecular Weight455.36 g/mol
Exact Mass455.12
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide
SMILESCN(C)C(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1
InChIInChI=1S/C20H15F6N5O/c1-30(2)18(32)16(12-3-5-27-6-4-12)10-31-11-28-17(29-31)13-7-14(19(21,22)23)9-15(8-13)20(24,25)26/h3-11H,1-2H3/b16-10+
InChIKeyIKCCTZTVOSEVCJ-MHWRWJLKSA-N
XLogP4.46
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
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]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide (CID 86581096) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide is CN(C)C(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccncc1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide?
The InChIKey is IKCCTZTVOSEVCJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15F6N5O/c1-30(2)18(32)16(12-3-5-27-6-4-12)10-31-11-28-17(29-31)13-7-14(19(21,22)23)9-15(8-13)20(24,25)26/h3-11H,1-2H3/b16-10+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide has a molecular weight of 455.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 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]-N,N-dimethyl-2-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 86581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).