methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate

C11H12N4O2S — CID 15007298

IUPACmethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(SC)cc1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)7-15-11(12-13-14-15)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyQMWINAVOVORLFQ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate

methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate (PubChem CID 15007298) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate
PubChem CID15007298
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(SC)cc1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)7-15-11(12-13-14-15)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyQMWINAVOVORLFQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate (CID 15007298) is methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1ccc(SC)cc1.
What is the InChIKey of methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate?
The InChIKey is QMWINAVOVORLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-17-10(16)7-15-11(12-13-14-15)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate?
methyl 2-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate 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-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 15007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).