3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

C16H15N5O2 — CID 135554399

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H15N5O2/c22-13-7-5-12(6-8-13)11-17-19-16(23)9-10-21-15-4-2-1-3-14(15)18-20-21/h1-8,11,22H,9-10H2,(H,19,23)/b17-11+
InChIKeyXHXZTWBAARGDQY-GZTJUZNOSA-N
MW309.33 g/mol
LogP1.68
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135554399) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135554399
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H15N5O2/c22-13-7-5-12(6-8-13)11-17-19-16(23)9-10-21-15-4-2-1-3-14(15)18-20-21/h1-8,11,22H,9-10H2,(H,19,23)/b17-11+
InChIKeyXHXZTWBAARGDQY-GZTJUZNOSA-N
XLogP1.68
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (CID 135554399) is 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is XHXZTWBAARGDQY-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15N5O2/c22-13-7-5-12(6-8-13)11-17-19-16(23)9-10-21-15-4-2-1-3-14(15)18-20-21/h1-8,11,22H,9-10H2,(H,19,23)/b17-11+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 309.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135554399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).