propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H24ClN3O3S — CID 1163547

IUPACpropan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nnc(SCC(=O)OC(C)C)n2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)29-21(27)14-30-22-25-24-20(26(22)12-17-7-5-4-6-8-17)13-28-18-9-10-19(23)16(3)11-18/h4-11,15H,12-14H2,1-3H3
InChIKeyAKIIINXMMWXEJY-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.91
Rot. Bonds9

About propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1163547) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1163547
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Namepropan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(OCc2nnc(SCC(=O)OC(C)C)n2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)29-21(27)14-30-22-25-24-20(26(22)12-17-7-5-4-6-8-17)13-28-18-9-10-19(23)16(3)11-18/h4-11,15H,12-14H2,1-3H3
InChIKeyAKIIINXMMWXEJY-UHFFFAOYSA-N
XLogP4.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19634411
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1300452
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2970001
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1163298
2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19634300
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1163547) is propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cc(OCc2nnc(SCC(=O)OC(C)C)n2Cc2ccccc2)ccc1Cl.
What is the InChIKey of propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AKIIINXMMWXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15(2)29-21(27)14-30-22-25-24-20(26(22)12-17-7-5-4-6-8-17)13-28-18-9-10-19(23)16(3)11-18/h4-11,15H,12-14H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 445.97 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-benzyl-5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1163547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).