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

C20H17N5O3 — CID 137091783

IUPAC3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26)
InChIKeyRULRLQIJCMIWBP-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.77
Rot. Bonds6

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

3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 137091783) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID137091783
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO
InChIInChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26)
InChIKeyRULRLQIJCMIWBP-UHFFFAOYSA-N
XLogP2.77
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.77
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 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 137091783) is 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cn(C(Cc2ccccc2)c2nc3ccccc3o2)nn1)NO.
What is the InChIKey of 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is RULRLQIJCMIWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-19(23-27)11-10-15-13-25(24-22-15)17(12-14-6-2-1-3-7-14)20-21-16-8-4-5-9-18(16)28-20/h1-11,13,17,27H,12H2,(H,23,26).
What are the key properties of 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 375.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 137091783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).