(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide

C17H22N4O — CID 17417147

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
SMILESCCCC(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N4O/c1-3-7-14(2)18-17(22)11-10-16-13-21(20-19-16)12-15-8-5-4-6-9-15/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,18,22)/b11-10+
InChIKeyCQIKLPXNBXBUGL-ZHACJKMWSA-N
MW298.39 g/mol
LogP2.64
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide (PubChem CID 17417147) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
PubChem CID17417147
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
SMILESCCCC(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H22N4O/c1-3-7-14(2)18-17(22)11-10-16-13-21(20-19-16)12-15-8-5-4-6-9-15/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,18,22)/b11-10+
InChIKeyCQIKLPXNBXBUGL-ZHACJKMWSA-N
XLogP2.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.64
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)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 9092083
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
CID 17422725
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide (CID 17417147) is (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide is CCCC(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide?
The InChIKey is CQIKLPXNBXBUGL-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-7-14(2)18-17(22)11-10-16-13-21(20-19-16)12-15-8-5-4-6-9-15/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,18,22)/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 2.64, 7 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-pentan-2-ylprop-2-enamide is sourced from PubChem (CID 17417147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).