3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide

C13H13F3N4O3 — CID 91939214

IUPAC3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)C=Cc2ccco2)c1=O
InChIInChI=1S/C13H13F3N4O3/c1-19-11(13(14,15)16)18-20(12(19)22)7-6-17-10(21)5-4-9-3-2-8-23-9/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeyQEFUDFVSBZHRES-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.02
Rot. Bonds5

About 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide

3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide (PubChem CID 91939214) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide
PubChem CID91939214
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)C=Cc2ccco2)c1=O
InChIInChI=1S/C13H13F3N4O3/c1-19-11(13(14,15)16)18-20(12(19)22)7-6-17-10(21)5-4-9-3-2-8-23-9/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeyQEFUDFVSBZHRES-UHFFFAOYSA-N
XLogP1.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.02
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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Related Compounds

(E)-3-(furan-2-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide
CID 86263711
5-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 90541394
(E)-3-(furan-2-yl)-N-[2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)ethyl]prop-2-enamide
CID 119104466
1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
CID 90541605
2,6-difluoro-N-[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 56789002
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898
3-(furan-2-yl)-N-hexylprop-2-enamide
CID 3705621
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
(E)-3-(furan-2-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
CID 75534038
3-(furan-2-yl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]prop-2-enamide
CID 71960531
(E)-3-(furan-2-yl)-N-pent-3-ynylprop-2-enamide
CID 115979782
(E)-3-(furan-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6162293

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide (CID 91939214) is 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide is Cn1c(C(F)(F)F)nn(CCNC(=O)C=Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide?
The InChIKey is QEFUDFVSBZHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-19-11(13(14,15)16)18-20(12(19)22)7-6-17-10(21)5-4-9-3-2-8-23-9/h2-5,8H,6-7H2,1H3,(H,17,21).
What are the key properties of 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide?
3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide has a molecular weight of 330.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 91939214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).