1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide

C23H21N5O3 — CID 42888754

IUPAC1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H21N5O3/c1-16(31-20-12-11-18-9-5-6-10-19(18)13-20)22(29)25-26-23(30)21-15-28(27-24-21)14-17-7-3-2-4-8-17/h2-13,15-16H,14H2,1H3,(H,25,29)(H,26,30)
InChIKeyWBBJYZNHNXJRGI-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.71
Rot. Bonds6

About 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide

1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide (PubChem CID 42888754) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
PubChem CID42888754
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H21N5O3/c1-16(31-20-12-11-18-9-5-6-10-19(18)13-20)22(29)25-26-23(30)21-15-28(27-24-21)14-17-7-3-2-4-8-17/h2-13,15-16H,14H2,1H3,(H,25,29)(H,26,30)
InChIKeyWBBJYZNHNXJRGI-UHFFFAOYSA-N
XLogP2.71
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The IUPAC name of 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide (CID 42888754) is 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide.
What is the SMILES notation for 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The canonical SMILES for 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide is CC(Oc1ccc2ccccc2c1)C(=O)NNC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The InChIKey is WBBJYZNHNXJRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-16(31-20-12-11-18-9-5-6-10-19(18)13-20)22(29)25-26-23(30)21-15-28(27-24-21)14-17-7-3-2-4-8-17/h2-13,15-16H,14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide has a molecular weight of 415.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide is sourced from PubChem (CID 42888754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).