benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H18BrN3O2S — CID 1373261

IUPACbenzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccccc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-23-18(15-10-6-7-11-16(15)20)21-22-19(23)26-13-17(24)25-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyZNVDIBVHQJYTJV-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.56
Rot. Bonds7

About benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1373261) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1373261
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Namebenzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccccc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-23-18(15-10-6-7-11-16(15)20)21-22-19(23)26-13-17(24)25-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyZNVDIBVHQJYTJV-UHFFFAOYSA-N
XLogP4.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6943888
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2479075
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 2392630
ethyl 2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19720965
[2-(methylamino)-2-oxoethyl] 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655729
benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7566640
2-[[5-(2-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392584
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3896369
(4-pyrazol-1-ylphenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16571531

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1373261) is benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccccc1Br.
What is the InChIKey of benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZNVDIBVHQJYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-2-23-18(15-10-6-7-11-16(15)20)21-22-19(23)26-13-17(24)25-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 432.34 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1373261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).