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

C13H12N6O2 — CID 135985828

IUPAC(E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2nc3ccccc3[nH]2)nn1)NO
InChIInChI=1S/C13H12N6O2/c20-13(17-21)6-5-9-7-19(18-16-9)8-12-14-10-3-1-2-4-11(10)15-12/h1-7,21H,8H2,(H,14,15)(H,17,20)/b6-5+
InChIKeyOBUKVYVSEIYFRY-AATRIKPKSA-N
MW284.28 g/mol
LogP0.72
Rot. Bonds4

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

(E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 135985828) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID135985828
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name(E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2nc3ccccc3[nH]2)nn1)NO
InChIInChI=1S/C13H12N6O2/c20-13(17-21)6-5-9-7-19(18-16-9)8-12-14-10-3-1-2-4-11(10)15-12/h1-7,21H,8H2,(H,14,15)(H,17,20)/b6-5+
InChIKeyOBUKVYVSEIYFRY-AATRIKPKSA-N
XLogP0.72
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide (CID 135985828) is (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cn(Cc2nc3ccccc3[nH]2)nn1)NO.
What is the InChIKey of (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is OBUKVYVSEIYFRY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-13(17-21)6-5-9-7-19(18-16-9)8-12-14-10-3-1-2-4-11(10)15-12/h1-7,21H,8H2,(H,14,15)(H,17,20)/b6-5+.
What are the key properties of (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 284.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135985828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).