methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate

C10H10N4O2S — CID 713731

IUPACmethyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SC)cc1
InChIInChI=1S/C10H10N4O2S/c1-16-9(15)7-3-5-8(6-4-7)14-10(17-2)11-12-13-14/h3-6H,1-2H3
InChIKeyJYBFJNSGWNAALY-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.17
Rot. Bonds3

About methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate

methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate (PubChem CID 713731) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate
PubChem CID713731
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Namemethyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SC)cc1
InChIInChI=1S/C10H10N4O2S/c1-16-9(15)7-3-5-8(6-4-7)14-10(17-2)11-12-13-14/h3-6H,1-2H3
InChIKeyJYBFJNSGWNAALY-UHFFFAOYSA-N
XLogP1.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate?
The IUPAC name of methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate (CID 713731) is methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate is COC(=O)c1ccc(-n2nnnc2SC)cc1.
What is the InChIKey of methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate?
The InChIKey is JYBFJNSGWNAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-16-9(15)7-3-5-8(6-4-7)14-10(17-2)11-12-13-14/h3-6H,1-2H3.
What are the key properties of methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate?
methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate has a molecular weight of 250.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylsulfanyltetrazol-1-yl)benzoate is sourced from PubChem (CID 713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).