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

C16H21N3O2S — CID 78764261

IUPACbutyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-3-4-10-21-15(20)12-22-16-18-17-13(2)19(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyCLCGNAQOJKFGGN-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.07
Rot. Bonds8

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

butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 78764261) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID78764261
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namebutyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-3-4-10-21-15(20)12-22-16-18-17-13(2)19(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyCLCGNAQOJKFGGN-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537539
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537612
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 34391324
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537558
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 78764261) is butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is CLCGNAQOJKFGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-4-10-21-15(20)12-22-16-18-17-13(2)19(16)11-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 319.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 78764261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).