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

C17H14F3N5O2S — CID 1139964

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N5O2S/c1-27-14-7-5-13(6-8-14)25-16(22-23-24-25)28-10-15(26)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyXFFXCAYYBZBFCA-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.42
Rot. Bonds6

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

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1139964) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1139964
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N5O2S/c1-27-14-7-5-13(6-8-14)25-16(22-23-24-25)28-10-15(26)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyXFFXCAYYBZBFCA-UHFFFAOYSA-N
XLogP3.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1139964) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XFFXCAYYBZBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-27-14-7-5-13(6-8-14)25-16(22-23-24-25)28-10-15(26)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1139964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).