(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate

C16H12F2N4O2S — CID 18199302

IUPAC(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1ccccc1SC(F)F
InChIInChI=1S/C16H12F2N4O2S/c17-16(18)25-13-9-5-4-8-12(13)15(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9,16H,10H2
InChIKeyQXMMAGLZCGIYEN-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.33
Rot. Bonds6

About (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate

(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate (PubChem CID 18199302) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate
PubChem CID18199302
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1ccccc1SC(F)F
InChIInChI=1S/C16H12F2N4O2S/c17-16(18)25-13-9-5-4-8-12(13)15(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9,16H,10H2
InChIKeyQXMMAGLZCGIYEN-UHFFFAOYSA-N
XLogP3.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate (CID 18199302) is (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate is O=C(OCc1nnnn1-c1ccccc1)c1ccccc1SC(F)F.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is QXMMAGLZCGIYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c17-16(18)25-13-9-5-4-8-12(13)15(23)24-10-14-19-20-21-22(14)11-6-2-1-3-7-11/h1-9,16H,10H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate?
(1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 362.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 18199302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).