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

C13H11N5O3 — CID 135985827

IUPAC(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(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)/b6-5+
InChIKeyMOBJWIOSKOIOCC-AATRIKPKSA-N
MW285.26 g/mol
LogP0.99
Rot. Bonds4

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

(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985827) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID135985827
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(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)/b6-5+
InChIKeyMOBJWIOSKOIOCC-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985827) is (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cn(Cc2nc3ccccc3o2)nn1)NO.
What is the InChIKey of (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is MOBJWIOSKOIOCC-AATRIKPKSA-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)/b6-5+.
What are the key properties of (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-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 (E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).