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

C16H17N5O3 — CID 135985856

IUPAC(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)C(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+
InChIKeyIOAXCKZMCHPECI-BQYQJAHWSA-N
MW327.34 g/mol
LogP2.18
Rot. Bonds5

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

(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985856) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID135985856
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(C)C(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+
InChIKeyIOAXCKZMCHPECI-BQYQJAHWSA-N
XLogP2.18
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.18
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-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985856) is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is CC(C)C(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1.
What is the InChIKey of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is IOAXCKZMCHPECI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+.
What are the key properties of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).