3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

C14H16F3N5O2S — CID 118639410

IUPAC3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1CC
InChIInChI=1S/C14H16F3N5O2S/c1-4-8-9(12(23)18-13-19-20-21-22(13)3)6-7-10(14(15,16)17)11(8)25-24-5-2/h6-7H,4-5H2,1-3H3,(H,18,19,21,23)
InChIKeyABQOYBZHCWLQOP-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.09
Rot. Bonds6

About 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118639410) has the molecular formula C14H16F3N5O2S and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118639410
Molecular FormulaC14H16F3N5O2S
Molecular Weight375.38 g/mol
Exact Mass375.10
IUPAC Name3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1CC
InChIInChI=1S/C14H16F3N5O2S/c1-4-8-9(12(23)18-13-19-20-21-22(13)3)6-7-10(14(15,16)17)11(8)25-24-5-2/h6-7H,4-5H2,1-3H3,(H,18,19,21,23)
InChIKeyABQOYBZHCWLQOP-UHFFFAOYSA-N
XLogP3.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118639410) is 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is CCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1CC.
What is the InChIKey of 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is ABQOYBZHCWLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2S/c1-4-8-9(12(23)18-13-19-20-21-22(13)3)6-7-10(14(15,16)17)11(8)25-24-5-2/h6-7H,4-5H2,1-3H3,(H,18,19,21,23).
What are the key properties of 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 375.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxysulfanyl-2-ethyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).