2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

C14H13BrF3N5O3S — CID 4842073

IUPAC2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCn1c(SCC(=O)NNC(=O)COc2ccc(Br)cc2)nnc1C(F)(F)F
InChIInChI=1S/C14H13BrF3N5O3S/c1-23-12(14(16,17)18)21-22-13(23)27-7-11(25)20-19-10(24)6-26-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,19,24)(H,20,25)
InChIKeyYOWPGFNRQFVLNP-UHFFFAOYSA-N
MW468.26 g/mol
LogP1.91
Rot. Bonds6

About 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (PubChem CID 4842073) has the molecular formula C14H13BrF3N5O3S and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
PubChem CID4842073
Molecular FormulaC14H13BrF3N5O3S
Molecular Weight468.26 g/mol
Exact Mass466.99
IUPAC Name2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCn1c(SCC(=O)NNC(=O)COc2ccc(Br)cc2)nnc1C(F)(F)F
InChIInChI=1S/C14H13BrF3N5O3S/c1-23-12(14(16,17)18)21-22-13(23)27-7-11(25)20-19-10(24)6-26-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,19,24)(H,20,25)
InChIKeyYOWPGFNRQFVLNP-UHFFFAOYSA-N
XLogP1.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (CID 4842073) is 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is Cn1c(SCC(=O)NNC(=O)COc2ccc(Br)cc2)nnc1C(F)(F)F.
What is the InChIKey of 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The InChIKey is YOWPGFNRQFVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5O3S/c1-23-12(14(16,17)18)21-22-13(23)27-7-11(25)20-19-10(24)6-26-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,19,24)(H,20,25).
What are the key properties of 2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
2-(4-bromophenoxy)-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide has a molecular weight of 468.26 g/mol, XLogP of 1.91, 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-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 4842073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).