(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide

C16H20N4O — CID 125447530

IUPAC(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
SMILESCC[C@@H](NC(=O)/C=C/c1ccccc1)c1ncnn1CC
InChIInChI=1S/C16H20N4O/c1-3-14(16-17-12-18-20(16)4-2)19-15(21)11-10-13-8-6-5-7-9-13/h5-12,14H,3-4H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1
InChIKeyALRCWRHCXHVDIW-PLSXKVAHSA-N
MW284.36 g/mol
LogP2.58
Rot. Bonds6

About (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide

(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide (PubChem CID 125447530) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
PubChem CID125447530
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
SMILESCC[C@@H](NC(=O)/C=C/c1ccccc1)c1ncnn1CC
InChIInChI=1S/C16H20N4O/c1-3-14(16-17-12-18-20(16)4-2)19-15(21)11-10-13-8-6-5-7-9-13/h5-12,14H,3-4H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1
InChIKeyALRCWRHCXHVDIW-PLSXKVAHSA-N
XLogP2.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.58
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

(E)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
CID 122571400
N-[1-(5-methyl-1H-imidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 171135015
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-pyrazol-1-ylacetamide
CID 125437788
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 125440611
trimethyl-[1-(3-phenylprop-2-enoylamino)propyl]azanium
CID 69232874
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-propylpyrazole-3-carboxamide
CID 125446560
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid
CID 121497701

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide (CID 125447530) is (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide is CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ncnn1CC.
What is the InChIKey of (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide?
The InChIKey is ALRCWRHCXHVDIW-PLSXKVAHSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-14(16-17-12-18-20(16)4-2)19-15(21)11-10-13-8-6-5-7-9-13/h5-12,14H,3-4H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide?
(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide has a molecular weight of 284.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 125447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).