3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

C20H17N5O2 — CID 135899803

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C20H17N5O2/c26-19-10-9-14-5-1-2-6-15(14)16(19)13-21-23-20(27)11-12-25-18-8-4-3-7-17(18)22-24-25/h1-10,13,26H,11-12H2,(H,23,27)/b21-13-
InChIKeyUAGIIMCUTVUENJ-BKUYFWCQSA-N
MW359.39 g/mol
LogP2.83
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 135899803) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID135899803
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C20H17N5O2/c26-19-10-9-14-5-1-2-6-15(14)16(19)13-21-23-20(27)11-12-25-18-8-4-3-7-17(18)22-24-25/h1-10,13,26H,11-12H2,(H,23,27)/b21-13-
InChIKeyUAGIIMCUTVUENJ-BKUYFWCQSA-N
XLogP2.83
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.83
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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 135899803) is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is UAGIIMCUTVUENJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H17N5O2/c26-19-10-9-14-5-1-2-6-15(14)16(19)13-21-23-20(27)11-12-25-18-8-4-3-7-17(18)22-24-25/h1-10,13,26H,11-12H2,(H,23,27)/b21-13-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 359.39 g/mol, XLogP of 2.83, 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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 135899803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).