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

C18H16F3N5OS — CID 26643443

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H16F3N5OS/c1-11-4-3-5-15(12(11)2)26-17(23-24-25-26)28-10-16(27)22-14-8-6-13(7-9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeySWACHMPYACCFGX-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.03
Rot. Bonds5

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

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 26643443) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID26643443
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H16F3N5OS/c1-11-4-3-5-15(12(11)2)26-17(23-24-25-26)28-10-16(27)22-14-8-6-13(7-9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27)
InChIKeySWACHMPYACCFGX-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

N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9150724
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
CID 8799549
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26644049
N-methyl-4-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 8686229
N-[2-(difluoromethylsulfanyl)phenyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26644104
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
N-(4-hydroxy-3-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5234701
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8805926
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide
CID 44546083
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926478
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide (CID 26643443) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SWACHMPYACCFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-11-4-3-5-15(12(11)2)26-17(23-24-25-26)28-10-16(27)22-14-8-6-13(7-9-14)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,27).
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(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-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 26643443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).