(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide

C14H16N4O2 — CID 135903294

IUPAC(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(CCCc2ccccc2)nn1)NO
InChIInChI=1S/C14H16N4O2/c19-14(16-20)9-8-13-11-18(17-15-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H,16,19)/b9-8+
InChIKeyKWDFFENTJWCQFO-CMDGGOBGSA-N
MW272.31 g/mol
LogP1.43
Rot. Bonds6

About (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide (PubChem CID 135903294) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
PubChem CID135903294
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(CCCc2ccccc2)nn1)NO
InChIInChI=1S/C14H16N4O2/c19-14(16-20)9-8-13-11-18(17-15-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H,16,19)/b9-8+
InChIKeyKWDFFENTJWCQFO-CMDGGOBGSA-N
XLogP1.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 137174966
(E)-N-hydroxy-3-[1-[(3S,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]triazol-4-yl]prop-2-enamide
CID 137225105
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(2R,4R)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 137174972
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
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
3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137095525

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide (CID 135903294) is (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide is O=C(/C=C/c1cn(CCCc2ccccc2)nn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide?
The InChIKey is KWDFFENTJWCQFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-14(16-20)9-8-13-11-18(17-15-13)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H,16,19)/b9-8+.
What are the key properties of (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide has a molecular weight of 272.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide is sourced from PubChem (CID 135903294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).