1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide

C20H20BrN5O3 — CID 55883664

IUPAC1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C20H20BrN5O3/c1-12-7-8-13(2)17(9-12)29-11-18(27)22-24-20(28)19-14(3)26(25-23-19)16-6-4-5-15(21)10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyBIYDUUSFFDSJIW-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.80
Rot. Bonds5

About 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide

1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide (PubChem CID 55883664) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide
PubChem CID55883664
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C20H20BrN5O3/c1-12-7-8-13(2)17(9-12)29-11-18(27)22-24-20(28)19-14(3)26(25-23-19)16-6-4-5-15(21)10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyBIYDUUSFFDSJIW-UHFFFAOYSA-N
XLogP2.80
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.80
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)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide?
The IUPAC name of 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide (CID 55883664) is 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide.
What is the SMILES notation for 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide?
The canonical SMILES for 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1.
What is the InChIKey of 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide?
The InChIKey is BIYDUUSFFDSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-12-7-8-13(2)17(9-12)29-11-18(27)22-24-20(28)19-14(3)26(25-23-19)16-6-4-5-15(21)10-16/h4-10H,11H2,1-3H3,(H,22,27)(H,24,28).
What are the key properties of 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide?
1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide has a molecular weight of 458.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyltriazole-4-carbohydrazide is sourced from PubChem (CID 55883664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).