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

C18H16F3N5OS — CID 8805926

IUPAC2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3N5OS/c1-11-6-12(2)8-15(7-11)26-17(23-24-25-26)28-10-16(27)22-14-5-3-4-13(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyABPUZHMHMWBYHE-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.03
Rot. Bonds5

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

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8805926) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8805926
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3N5OS/c1-11-6-12(2)8-15(7-11)26-17(23-24-25-26)28-10-16(27)22-14-5-3-4-13(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeyABPUZHMHMWBYHE-UHFFFAOYSA-N
XLogP4.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1026931
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
CID 652737
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
N-(2,3-dimethylphenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8805931
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 2685083
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
N-[3-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175654
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26643443

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 8805926) is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ABPUZHMHMWBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-11-6-12(2)8-15(7-11)26-17(23-24-25-26)28-10-16(27)22-14-5-3-4-13(9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 407.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8805926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).