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

C22H20N4O2S — CID 7566640

IUPACbenzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-n2cccc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-17-9-11-19(12-10-17)21-23-24-22(26(21)25-13-5-6-14-25)29-16-20(27)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyGONGYPUZWFJCDO-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.20
Rot. Bonds7

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

benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7566640) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7566640
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Namebenzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-n2cccc2)cc1
InChIInChI=1S/C22H20N4O2S/c1-17-9-11-19(12-10-17)21-23-24-22(26(21)25-13-5-6-14-25)29-16-20(27)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyGONGYPUZWFJCDO-UHFFFAOYSA-N
XLogP4.20
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-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

N-methyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7566487
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566456
N-(2-ethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566660
N-cycloheptyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566491
2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7267693
benzyl 2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3169028
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
benzyl 2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42798631
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573869

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7566640) is benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-c2nnc(SCC(=O)OCc3ccccc3)n2-n2cccc2)cc1.
What is the InChIKey of benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GONGYPUZWFJCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-17-9-11-19(12-10-17)21-23-24-22(26(21)25-13-5-6-14-25)29-16-20(27)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 404.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7566640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).