1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide

C23H20BrN5O3 — CID 55871636

IUPAC1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O3/c1-14-21(25-28-29(14)19-9-5-8-18(24)13-19)23(31)27-26-22(30)15(2)32-20-11-10-16-6-3-4-7-17(16)12-20/h3-13,15H,1-2H3,(H,26,30)(H,27,31)
InChIKeyJKCVURTWKXCHTP-UHFFFAOYSA-N
MW494.35 g/mol
LogP3.72
Rot. Bonds5

About 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide

1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide (PubChem CID 55871636) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
PubChem CID55871636
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC Name1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O3/c1-14-21(25-28-29(14)19-9-5-8-18(24)13-19)23(31)27-26-22(30)15(2)32-20-11-10-16-6-3-4-7-17(16)12-20/h3-13,15H,1-2H3,(H,26,30)(H,27,31)
InChIKeyJKCVURTWKXCHTP-UHFFFAOYSA-N
XLogP3.72
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 53.72
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-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide (CID 55871636) is 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide is Cc1c(C(=O)NNC(=O)C(C)Oc2ccc3ccccc3c2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
The InChIKey is JKCVURTWKXCHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-14-21(25-28-29(14)19-9-5-8-18(24)13-19)23(31)27-26-22(30)15(2)32-20-11-10-16-6-3-4-7-17(16)12-20/h3-13,15H,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide?
1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide has a molecular weight of 494.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N'-(2-naphthalen-2-yloxypropanoyl)triazole-4-carbohydrazide is sourced from PubChem (CID 55871636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).