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

C19H19N3O2S — CID 7212090

IUPACmethyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1
InChIInChI=1S/C19H19N3O2S/c1-14-7-6-10-16(11-14)22-17(12-15-8-4-3-5-9-15)20-21-19(22)25-13-18(23)24-2/h3-11H,12-13H2,1-2H3
InChIKeyNSBLCFHEUUXQOW-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.43
Rot. Bonds6

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

methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7212090) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7212090
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namemethyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1
InChIInChI=1S/C19H19N3O2S/c1-14-7-6-10-16(11-14)22-17(12-15-8-4-3-5-9-15)20-21-19(22)25-13-18(23)24-2/h3-11H,12-13H2,1-2H3
InChIKeyNSBLCFHEUUXQOW-UHFFFAOYSA-N
XLogP3.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1076623
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41168955
(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131
1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 3531132
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7212090) is methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NSBLCFHEUUXQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-7-6-10-16(11-14)22-17(12-15-8-4-3-5-9-15)20-21-19(22)25-13-18(23)24-2/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 353.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7212090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).