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

C14H15N5O3 — CID 123373018

IUPAC3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCN1NN(Cc2nc3ccccc3o2)C=C1C=CC(=O)NO
InChIInChI=1S/C14H15N5O3/c1-18-10(6-7-13(20)16-21)8-19(17-18)9-14-15-11-4-2-3-5-12(11)22-14/h2-8,17,21H,9H2,1H3,(H,16,20)
InChIKeyLZIGBWXFNRCLTG-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.90
Rot. Bonds4

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

3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 123373018) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID123373018
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCN1NN(Cc2nc3ccccc3o2)C=C1C=CC(=O)NO
InChIInChI=1S/C14H15N5O3/c1-18-10(6-7-13(20)16-21)8-19(17-18)9-14-15-11-4-2-3-5-12(11)22-14/h2-8,17,21H,9H2,1H3,(H,16,20)
InChIKeyLZIGBWXFNRCLTG-UHFFFAOYSA-N
XLogP0.90
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
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-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137095525
3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137091783
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
CID 39982246
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 110475867
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide (CID 123373018) is 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide is CN1NN(Cc2nc3ccccc3o2)C=C1C=CC(=O)NO.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is LZIGBWXFNRCLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-18-10(6-7-13(20)16-21)8-19(17-18)9-14-15-11-4-2-3-5-12(11)22-14/h2-8,17,21H,9H2,1H3,(H,16,20).
What are the key properties of 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 301.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-ylmethyl)-3-methyl-2H-triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123373018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).