2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C16H15N5O3 — CID 135439748

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O
InChIInChI=1S/C16H15N5O3/c1-24-15-8-11(6-7-14(15)22)9-17-19-16(23)10-21-13-5-3-2-4-12(13)18-20-21/h2-9,22H,10H2,1H3,(H,19,23)/b17-9+
InChIKeyDRZMFVKPWKMHBB-RQZCQDPDSA-N
MW325.33 g/mol
LogP1.30
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135439748) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135439748
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O
InChIInChI=1S/C16H15N5O3/c1-24-15-8-11(6-7-14(15)22)9-17-19-16(23)10-21-13-5-3-2-4-12(13)18-20-21/h2-9,22H,10H2,1H3,(H,19,23)/b17-9+
InChIKeyDRZMFVKPWKMHBB-RQZCQDPDSA-N
XLogP1.30
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135439748) is 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is DRZMFVKPWKMHBB-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-24-15-8-11(6-7-14(15)22)9-17-19-16(23)10-21-13-5-3-2-4-12(13)18-20-21/h2-9,22H,10H2,1H3,(H,19,23)/b17-9+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 325.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135439748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).