(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide

C17H16F6N5O2+ — CID 144523477

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH+]1CCOCC1
InChIInChI=1S/C17H15F6N5O2/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)2-1-14(29)25-27-3-5-30-6-4-27/h1-2,7-10H,3-6H2,(H,25,29)/p+1/b2-1-
InChIKeyFTNRWLCDWABQRQ-UPHRSURJSA-O
MW436.34 g/mol
LogP1.40
Rot. Bonds4

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide (PubChem CID 144523477) has the molecular formula C17H16F6N5O2+ and a molecular weight of 436.34 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
PubChem CID144523477
Molecular FormulaC17H16F6N5O2+
Molecular Weight436.34 g/mol
Exact Mass436.12
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH+]1CCOCC1
InChIInChI=1S/C17H15F6N5O2/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)2-1-14(29)25-27-3-5-30-6-4-27/h1-2,7-10H,3-6H2,(H,25,29)/p+1/b2-1-
InChIKeyFTNRWLCDWABQRQ-UPHRSURJSA-O
XLogP1.40
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
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]prop-2-enoic acid
CID 123351854
[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite
CID 89403778
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 71493499
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
CID 142362194
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide
CID 154689355
N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 146270594
[2-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]hydrazinyl]-(morpholin-4-ylmethyl)-oxoazanium
CID 157378510
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
CID 123970454

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide (CID 144523477) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH+]1CCOCC1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide?
The InChIKey is FTNRWLCDWABQRQ-UPHRSURJSA-O. The full InChI is InChI=1S/C17H15F6N5O2/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)2-1-14(29)25-27-3-5-30-6-4-27/h1-2,7-10H,3-6H2,(H,25,29)/p+1/b2-1-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide has a molecular weight of 436.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide is sourced from PubChem (CID 144523477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).