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

C17H17N5O2 — CID 135641992

IUPAC3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccc(O)cc1
InChIInChI=1S/C17H17N5O2/c1-12(13-6-8-14(23)9-7-13)18-20-17(24)10-11-22-16-5-3-2-4-15(16)19-21-22/h2-9,23H,10-11H2,1H3,(H,20,24)/b18-12+
InChIKeyRRLHBKLQAFUOGX-LDADJPATSA-N
MW323.36 g/mol
LogP2.07
Rot. Bonds5

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

3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide (PubChem CID 135641992) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide
PubChem CID135641992
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide
SMILESC/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccc(O)cc1
InChIInChI=1S/C17H17N5O2/c1-12(13-6-8-14(23)9-7-13)18-20-17(24)10-11-22-16-5-3-2-4-15(16)19-21-22/h2-9,23H,10-11H2,1H3,(H,20,24)/b18-12+
InChIKeyRRLHBKLQAFUOGX-LDADJPATSA-N
XLogP2.07
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.07
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)-1-(4-hydroxyphenyl)ethylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide (CID 135641992) is 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide is C/C(=N\NC(=O)CCn1nnc2ccccc21)c1ccc(O)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide?
The InChIKey is RRLHBKLQAFUOGX-LDADJPATSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(13-6-8-14(23)9-7-13)18-20-17(24)10-11-22-16-5-3-2-4-15(16)19-21-22/h2-9,23H,10-11H2,1H3,(H,20,24)/b18-12+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]propanamide has a molecular weight of 323.36 g/mol, XLogP of 2.07, 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)-1-(4-hydroxyphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 135641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).