methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate

C11H10N4O2S — CID 162408157

IUPACmethyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(SC)nn2)cc1
InChIInChI=1S/C11H10N4O2S/c1-17-10(16)8-5-3-7(4-6-8)9-12-14-11(18-2)15-13-9/h3-6H,1-2H3
InChIKeyPKRNASRHONWUQP-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.44
Rot. Bonds3

About methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate

methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate (PubChem CID 162408157) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate
PubChem CID162408157
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Namemethyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(SC)nn2)cc1
InChIInChI=1S/C11H10N4O2S/c1-17-10(16)8-5-3-7(4-6-8)9-12-14-11(18-2)15-13-9/h3-6H,1-2H3
InChIKeyPKRNASRHONWUQP-UHFFFAOYSA-N
XLogP1.44
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2H-1,2,3,4-tetrazol-5-yl)benzoate
CID 23541002
4-(1,2,4,5-Tetrazin-3-yl)benzoic acid
CID 90113087
Benzoic acid, 4-[2-(4-methylbenzyl)-2H-tetrazol-5-yl]-, 4-methylbenzyl ester
CID 1267557
ethyl 4-(1H-1,2,3,4-tetrazol-5-yl)benzoate
CID 15007241
Methyl 4-(5-amino-1,3,4-thiadiazol-2-YL)benzoate
CID 17603739
tert-butyl 4-(1H-1,2,3,4-tetrazol-5-yl)benzoate
CID 80156470
4-(6-Methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
CID 90110603
Methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate
CID 59153862
3-fluoro-4-(1H-tetrazol-5-yl)-benzoic acid methyl ester
CID 67049971
2-fluoro-4-(1H-tetrazol-5-yl)-benzoic acid methyl ester
CID 67050000
2-Fluoro-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic Acid
CID 74223165
Methyl 2-fluoro-4-(1,2,4,5-tetrazin-3-yl)benzoate
CID 146637326

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate?
The IUPAC name of methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate (CID 162408157) is methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate is COC(=O)c1ccc(-c2nnc(SC)nn2)cc1.
What is the InChIKey of methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate?
The InChIKey is PKRNASRHONWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-17-10(16)8-5-3-7(4-6-8)9-12-14-11(18-2)15-13-9/h3-6H,1-2H3.
What are the key properties of methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate?
methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate has a molecular weight of 262.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methylsulfanyl-1,2,4,5-tetrazin-3-yl)benzoate is sourced from PubChem (CID 162408157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).