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

C18H12F5N5O — CID 121369380

IUPAC(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cncc(F)c1
InChIInChI=1S/C18H12F5N5O/c19-5-10-1-11(3-13(2-10)18(21,22)23)17-26-9-28(27-17)8-15(16(24)29)12-4-14(20)7-25-6-12/h1-4,6-9H,5H2,(H2,24,29)/b15-8+
InChIKeyXIKOHNAJIIKORH-OVCLIPMQSA-N
MW409.32 g/mol
LogP3.45
Rot. Bonds5

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

(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 121369380) has the molecular formula C18H12F5N5O and a molecular weight of 409.32 g/mol. Its IUPAC name is (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID121369380
Molecular FormulaC18H12F5N5O
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cncc(F)c1
InChIInChI=1S/C18H12F5N5O/c19-5-10-1-11(3-13(2-10)18(21,22)23)17-26-9-28(27-17)8-15(16(24)29)12-4-14(20)7-25-6-12/h1-4,6-9H,5H2,(H2,24,29)/b15-8+
InChIKeyXIKOHNAJIIKORH-OVCLIPMQSA-N
XLogP3.45
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.45
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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Related Compounds

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367872
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 121369377
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enamide
CID 86580949
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(2,6-difluoro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 158611006
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 163322276
5-[(E)-3-amino-1-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-3-oxoprop-1-en-2-yl]pyridine-3-carboxylic acid
CID 168984335
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
CID 158162962

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide (CID 121369380) is (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cncc(F)c1.
What is the InChIKey of (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is XIKOHNAJIIKORH-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H12F5N5O/c19-5-10-1-11(3-13(2-10)18(21,22)23)17-26-9-28(27-17)8-15(16(24)29)12-4-14(20)7-25-6-12/h1-4,6-9H,5H2,(H2,24,29)/b15-8+.
What are the key properties of (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide?
(E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 409.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 121369380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).