3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide

C14H12N4O3 — CID 137047748

IUPAC3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(Cc2cc3ccccc3o2)nn1)NO
InChIInChI=1S/C14H12N4O3/c19-14(16-20)6-5-11-8-18(17-15-11)9-12-7-10-3-1-2-4-13(10)21-12/h1-8,20H,9H2,(H,16,19)
InChIKeyAATDTBUQDVULKB-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.59
Rot. Bonds4

About 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide

3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 137047748) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID137047748
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(Cc2cc3ccccc3o2)nn1)NO
InChIInChI=1S/C14H12N4O3/c19-14(16-20)6-5-11-8-18(17-15-11)9-12-7-10-3-1-2-4-13(10)21-12/h1-8,20H,9H2,(H,16,19)
InChIKeyAATDTBUQDVULKB-UHFFFAOYSA-N
XLogP1.59
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137095525
(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
CID 135903294
3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137159235
(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636638
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-N-hydroxy-3-[1-[(1-propylpyrrolo[2,3-c]pyridin-2-yl)methyl]triazol-4-yl]prop-2-enamide
CID 135985929
3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137091783
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
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
(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-(2,5-dimethylphenyl)prop-2-enamide
CID 26687426

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (CID 137047748) is 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cn(Cc2cc3ccccc3o2)nn1)NO.
What is the InChIKey of 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is AATDTBUQDVULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c19-14(16-20)6-5-11-8-18(17-15-11)9-12-7-10-3-1-2-4-13(10)21-12/h1-8,20H,9H2,(H,16,19).
What are the key properties of 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 284.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 137047748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).