3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

C12H12F3N5O2S — CID 118639448

IUPAC3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C12H12F3N5O2S/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(12(13,14)15)9(6)23-22-3/h4-5H,1-3H3,(H,16,17,19,21)
InChIKeyMESDMSHZSWANDV-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.44
Rot. Bonds4

About 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118639448) has the molecular formula C12H12F3N5O2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118639448
Molecular FormulaC12H12F3N5O2S
Molecular Weight347.32 g/mol
Exact Mass347.07
IUPAC Name3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C12H12F3N5O2S/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(12(13,14)15)9(6)23-22-3/h4-5H,1-3H3,(H,16,17,19,21)
InChIKeyMESDMSHZSWANDV-UHFFFAOYSA-N
XLogP2.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 151659263
4-methoxy-2-methyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
CID 118639402
2-(methoxymethyl)-3-(methylsulfamoyl)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118368096
3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 166505089
3-[(4-methoxyphenyl)methoxy]-2-methylsulfinyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 155191375
N-[1-(2-methoxyethyl)tetrazol-5-yl]-2-(trifluoromethyl)benzamide
CID 138051378
2-methyl-3-N-(1-methyltetrazol-5-yl)benzene-6-ide-1,3-dicarboxamide;yttrium
CID 177043614
2-hydroxy-N-(1-methyltetrazol-5-yl)benzamide
CID 15029704
2-(4-methylpyrazol-1-yl)-N-(1-methyltetrazol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134353877
1-methyl-N-(1-methyltetrazol-5-yl)-6-oxo-5-(trifluoromethyl)pyrimidine-2-carboxamide
CID 86763472
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
4-chloro-3-(dimethylcarbamoylamino)-2-methyl-N-(1-methyltetrazol-5-yl)benzamide
CID 146606392

Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118639448) is 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is COSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C.
What is the InChIKey of 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MESDMSHZSWANDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2S/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(12(13,14)15)9(6)23-22-3/h4-5H,1-3H3,(H,16,17,19,21).
What are the key properties of 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 347.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).