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

C13H11N5O3 — CID 137095525

IUPAC3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(Cc2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C13H11N5O3/c19-12(16-20)6-5-9-7-18(17-15-9)8-13-14-10-3-1-2-4-11(10)21-13/h1-7,20H,8H2,(H,16,19)
InChIKeyMOBJWIOSKOIOCC-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.99
Rot. Bonds4

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

3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 137095525) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID137095525
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(Cc2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C13H11N5O3/c19-12(16-20)6-5-9-7-18(17-15-9)8-13-14-10-3-1-2-4-11(10)21-13/h1-7,20H,8H2,(H,16,19)
InChIKeyMOBJWIOSKOIOCC-UHFFFAOYSA-N
XLogP0.99
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzofuran-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137047748
3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide
CID 123373018
3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137091783
(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)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
CID 38284554
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
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (CID 137095525) is 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cn(Cc2nc3ccccc3o2)nn1)NO.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is MOBJWIOSKOIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-12(16-20)6-5-9-7-18(17-15-9)8-13-14-10-3-1-2-4-11(10)21-13/h1-7,20H,8H2,(H,16,19).
What are the key properties of 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 285.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 137095525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).