methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate

C11H12N4O2S — CID 8564349

IUPACmethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnnn2C)c1
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-4-3-5-9(6-8)10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyHGQHCIRJTCZBLA-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.29
Rot. Bonds4

About methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate

methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 8564349) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
PubChem CID8564349
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnnn2C)c1
InChIInChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-4-3-5-9(6-8)10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyHGQHCIRJTCZBLA-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
methyl 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 40583440
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 47095493
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate (CID 8564349) is methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnnn2C)c1.
What is the InChIKey of methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is HGQHCIRJTCZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-11(12-13-14-15)18-7-8-4-3-5-9(6-8)10(16)17-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8564349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).