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

C23H25N3O3S — CID 1079512

IUPACcyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccccc1-c1nnc(SCC(=O)OC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-28-20-15-9-8-14-19(20)22-24-25-23(26(22)17-10-4-2-5-11-17)30-16-21(27)29-18-12-6-3-7-13-18/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1H3
InChIKeyAZHWAMXGUQCLAT-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.91
Rot. Bonds7

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

cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1079512) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1079512
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namecyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccccc1-c1nnc(SCC(=O)OC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-28-20-15-9-8-14-19(20)22-24-25-23(26(22)17-10-4-2-5-11-17)30-16-21(27)29-18-12-6-3-7-13-18/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1H3
InChIKeyAZHWAMXGUQCLAT-UHFFFAOYSA-N
XLogP4.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341394
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
cyclohexyl 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3167024
methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 866150
N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9341372
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18224821
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4804005
2-[[5-(2-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6459373
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1079512) is cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccccc1-c1nnc(SCC(=O)OC2CCCCC2)n1-c1ccccc1.
What is the InChIKey of cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AZHWAMXGUQCLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-28-20-15-9-8-14-19(20)22-24-25-23(26(22)17-10-4-2-5-11-17)30-16-21(27)29-18-12-6-3-7-13-18/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1H3.
What are the key properties of cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 423.54 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1079512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).