3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

C16H14BrN5O2 — CID 135926999

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H14BrN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+
InChIKeyNEZNOIBMGUDTTJ-VCHYOVAHSA-N
MW388.23 g/mol
LogP2.44
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135926999) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135926999
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H14BrN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+
InChIKeyNEZNOIBMGUDTTJ-VCHYOVAHSA-N
XLogP2.44
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 135926999) is 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is NEZNOIBMGUDTTJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14BrN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 388.23 g/mol, XLogP of 2.44, 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)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135926999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).