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

C11H11N3O2S — CID 2958688

IUPACmethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2S/c1-16-10(15)7-17-11-12-8-14(13-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeySHLKJVBIJFVZTA-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.53
Rot. Bonds4

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

methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 2958688) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID2958688
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C11H11N3O2S/c1-16-10(15)7-17-11-12-8-14(13-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeySHLKJVBIJFVZTA-UHFFFAOYSA-N
XLogP1.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl N,N-dimethylcarbamate
CID 2743362
[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
CID 675082
ethyl 2-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetate
CID 1486530
Acetic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, methyl ester
CID 793874
3-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 2817786
Ethyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 736914
N-(4-Acetylamino-phenyl)-2-(2-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1096329
1-[(1-phenyl-1H-1,2,4-triazol-3-yl)oxy]acetone
CID 1476944
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 990981
3-(Methylthio)-1,4-diphenyl-4H-1,2,4-triazol-1-ium bromide
CID 12610396
3-Methylthio-1,4-diphenyl-1H-1,3,4-triazolium
CID 2824843
Ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2743635

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 2958688) is methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is SHLKJVBIJFVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-10(15)7-17-11-12-8-14(13-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 249.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2958688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).