(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C16H11F3N4O — CID 6475338

IUPAC(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-7-5-10(6-8-11)9-14(15(20)24)23-13-4-2-1-3-12(13)21-22-23/h1-9H,(H2,20,24)/b14-9+
InChIKeyFTUCQEGCCFMRPQ-NTEUORMPSA-N
MW332.29 g/mol
LogP2.93
Rot. Bonds3

About (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 6475338) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID6475338
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-7-5-10(6-8-11)9-14(15(20)24)23-13-4-2-1-3-12(13)21-22-23/h1-9H,(H2,20,24)/b14-9+
InChIKeyFTUCQEGCCFMRPQ-NTEUORMPSA-N
XLogP2.93
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
1-(3-Phenyl-2-propenoyl)-1H-benzotriazole
CID 5338248
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(m-tolyl)acetamide
CID 863021
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(p-tolyl)acetamide
CID 733624
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
1-(3-fluorobenzoyl)-1H-1,2,3-benzotriazole
CID 807814
2-(1H-1,2,3-benzotriazol-1-yl)-N-(2-methylphenyl)acetamide
CID 863036
(E)-1-(benzotriazol-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 5737607
(E)-2-(5,6-difluorobenzotriazol-1-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 155817098
Benzotriazol-1-yl-(2,6-difluorophenyl)methanone
CID 772214

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 6475338) is (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is NC(=O)/C(=C\c1ccc(C(F)(F)F)cc1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FTUCQEGCCFMRPQ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)11-7-5-10(6-8-11)9-14(15(20)24)23-13-4-2-1-3-12(13)21-22-23/h1-9H,(H2,20,24)/b14-9+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 332.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6475338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).