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

C14H13N5O3 — CID 135985857

IUPAC(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C14H13N5O3/c1-9(14-15-11-4-2-3-5-12(11)22-14)19-8-10(16-18-19)6-7-13(20)17-21/h2-9,21H,1H3,(H,17,20)/b7-6+
InChIKeyZEZCJMLXWZCSJD-VOTSOKGWSA-N
MW299.29 g/mol
LogP1.55
Rot. Bonds4

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

(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985857) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID135985857
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C14H13N5O3/c1-9(14-15-11-4-2-3-5-12(11)22-14)19-8-10(16-18-19)6-7-13(20)17-21/h2-9,21H,1H3,(H,17,20)/b7-6+
InChIKeyZEZCJMLXWZCSJD-VOTSOKGWSA-N
XLogP1.55
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.55
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

(E)-3-(1,3-benzoxazol-2-yl)-N-hydroxyprop-2-enamide
CID 10241991
2-(1H-Pyrazol-3-yl)benzoxazole
CID 25104005
Benzoxazole, 2-(2-pyridinyl)-
CID 135005
6-fluoro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104130
(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985827
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985856
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid
CID 135985864
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
CID 135985865
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985866
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069550
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-3-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069551
3-(1,3-benzoxazol-2-yl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]propanoic acid
CID 136069552

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985857) is (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is CC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1.
What is the InChIKey of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is ZEZCJMLXWZCSJD-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9(14-15-11-4-2-3-5-12(11)22-14)19-8-10(16-18-19)6-7-13(20)17-21/h2-9,21H,1H3,(H,17,20)/b7-6+.
What are the key properties of (E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 299.29 g/mol, XLogP of 1.55, 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-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).