methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate

C11H12N4O2S — CID 943205

IUPACmethyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2S/c1-8-3-5-9(6-4-8)15-11(12-13-14-15)18-7-10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyBIPDMFDVSBKRFT-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate

methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 943205) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID943205
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2S/c1-8-3-5-9(6-4-8)15-11(12-13-14-15)18-7-10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyBIPDMFDVSBKRFT-UHFFFAOYSA-N
XLogP1.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(benzylsulfanyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 684006
ethyl {[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}acetate
CID 1260000
3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid
CID 649116
[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
CID 675082
isopropyl 1-mesityl-1H-tetraazol-5-yl sulfide
CID 465091
methyl {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 2193613
1-(2-Methylphenyl)-5-(2-methylpropylsulfanyl)tetrazole
CID 2480677
2-[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 2615933
3-[(1-Phenyl-5-tetrazolyl)thio]-2-oxolanone
CID 2948751
3-[1-(2-Methylphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 2998282
(Z)-ethyl 2-(2-phenylhydrazono)-2-((1-(p-tolyl)-1H-tetrazol-5-yl)thio)acetate
CID 5520462
N-(4-acetamidophenyl)-2-[[1-(4-ethylphenyl)-5-tetrazolyl]thio]acetamide
CID 1078044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate (CID 943205) is methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate is COC(=O)CSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is BIPDMFDVSBKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-8-3-5-9(6-4-8)15-11(12-13-14-15)18-7-10(16)17-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate?
methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 264.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 943205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).