2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C18H16F3N5O2S — CID 1039865

IUPAC2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3N5O2S/c1-2-28-15-8-6-14(7-9-15)26-17(23-24-25-26)29-11-16(27)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,27)
InChIKeyCWODUYYUWHZKJT-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.81
Rot. Bonds7

About 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1039865) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1039865
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F3N5O2S/c1-2-28-15-8-6-14(7-9-15)26-17(23-24-25-26)29-11-16(27)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,27)
InChIKeyCWODUYYUWHZKJT-UHFFFAOYSA-N
XLogP3.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1039865) is 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CWODUYYUWHZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-2-28-15-8-6-14(7-9-15)26-17(23-24-25-26)29-11-16(27)22-13-5-3-4-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,27).
What are the key properties of 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 423.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1039865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).