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

C17H20BrN3O2S — CID 3167024

IUPACcyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S/c1-21-16(13-9-5-6-10-14(13)18)19-20-17(21)24-11-15(22)23-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyMYANUIAFTQSHEZ-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.21
Rot. Bonds5

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

cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3167024) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3167024
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Namecyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S/c1-21-16(13-9-5-6-10-14(13)18)19-20-17(21)24-11-15(22)23-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyMYANUIAFTQSHEZ-UHFFFAOYSA-N
XLogP4.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 3167030
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3137620
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3167018
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 29172805
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
cyclohexyl 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19194748
cyclohexyl 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3181235
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3167024) is cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccccc1Br.
What is the InChIKey of cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MYANUIAFTQSHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-21-16(13-9-5-6-10-14(13)18)19-20-17(21)24-11-15(22)23-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 410.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).