(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

C18H13F3N4O — CID 26690687

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N4O/c19-14-7-8-15(18(21)17(14)20)22-16(26)9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,26)/b9-6+
InChIKeyYYPSSBMKKOKGJY-RMKNXTFCSA-N
MW358.32 g/mol
LogP3.40
Rot. Bonds5

About (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 26690687) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID26690687
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N4O/c19-14-7-8-15(18(21)17(14)20)22-16(26)9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,26)/b9-6+
InChIKeyYYPSSBMKKOKGJY-RMKNXTFCSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(1-benzyltriazol-4-yl)-N-(5-chloro-2-morpholin-4-ylphenyl)prop-2-enamide
CID 26703610
(E)-3-(1-benzyltriazol-4-yl)-N-(2-thiophen-2-ylphenyl)prop-2-enamide
CID 24568121
ethyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26694238
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide (CID 26690687) is (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is YYPSSBMKKOKGJY-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13F3N4O/c19-14-7-8-15(18(21)17(14)20)22-16(26)9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,26)/b9-6+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 358.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 26690687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).