N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide

C11H13N5O2 — CID 863091

IUPACN'-acetyl-3-(benzotriazol-1-yl)propanehydrazide
SMILESCC(=O)NNC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C11H13N5O2/c1-8(17)12-14-11(18)6-7-16-10-5-3-2-4-9(10)13-15-16/h2-5H,6-7H2,1H3,(H,12,17)(H,14,18)
InChIKeyIBVHRRLJKLXERE-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.01
Rot. Bonds3

About N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide

N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide (PubChem CID 863091) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide.

Molecular Properties

Compound NameN'-acetyl-3-(benzotriazol-1-yl)propanehydrazide
PubChem CID863091
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN'-acetyl-3-(benzotriazol-1-yl)propanehydrazide
SMILESCC(=O)NNC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C11H13N5O2/c1-8(17)12-14-11(18)6-7-16-10-5-3-2-4-9(10)13-15-16/h2-5H,6-7H2,1H3,(H,12,17)(H,14,18)
InChIKeyIBVHRRLJKLXERE-UHFFFAOYSA-N
XLogP-0.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide?
The IUPAC name of N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide (CID 863091) is N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide.
What is the SMILES notation for N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide?
The canonical SMILES for N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide is CC(=O)NNC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide?
The InChIKey is IBVHRRLJKLXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8(17)12-14-11(18)6-7-16-10-5-3-2-4-9(10)13-15-16/h2-5H,6-7H2,1H3,(H,12,17)(H,14,18).
What are the key properties of N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide?
N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide has a molecular weight of 247.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide is sourced from PubChem (CID 863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).