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

C12H12N3O2S- — CID 6952093

IUPAC2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1-c1nnc(SCC(=O)[O-])n1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-3-4-6-9(8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)/p-1
InChIKeyVAMMJMVRJGHXLQ-UHFFFAOYSA-M
MW262.31 g/mol
LogP0.63
Rot. Bonds4

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

2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6952093) has the molecular formula C12H12N3O2S- and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6952093
Molecular FormulaC12H12N3O2S-
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccccc1-c1nnc(SCC(=O)[O-])n1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-3-4-6-9(8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)/p-1
InChIKeyVAMMJMVRJGHXLQ-UHFFFAOYSA-M
XLogP0.63
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7556362
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2466012
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
1-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7556330
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2510287
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17463924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6952093) is 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccccc1-c1nnc(SCC(=O)[O-])n1C.
What is the InChIKey of 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VAMMJMVRJGHXLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-3-4-6-9(8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 262.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6952093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).