2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

C13H14BrN5O3S — CID 4779956

IUPAC2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyRFXXXWBNHUKBJR-UHFFFAOYSA-N
MW400.26 g/mol
LogP0.90
Rot. Bonds6

About 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (PubChem CID 4779956) has the molecular formula C13H14BrN5O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
PubChem CID4779956
Molecular FormulaC13H14BrN5O3S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC Name2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyRFXXXWBNHUKBJR-UHFFFAOYSA-N
XLogP0.90
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 2562649
2-(4-bromo-3-methylphenoxy)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660879
2-(4-bromophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 4800944
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 718673
2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
CID 4842073
2-(4-fluorophenoxy)-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]acetohydrazide
CID 5156625
5-[2-(4-bromophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 2562854
2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide
CID 2563511
2-(4-bromophenoxy)-N-(4H-1,2,4-triazol-4-yl)propanamide
CID 2953549
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39968636
1-(3-amino-4H-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone
CID 937224
(2S)-2-(4-bromophenoxy)-N-(1,2,4-triazol-4-yl)propanamide
CID 974892

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (CID 4779956) is 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The InChIKey is RFXXXWBNHUKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide has a molecular weight of 400.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 4779956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).