2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C15H17F3N6O2S — CID 8804398

IUPAC2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N6O2S/c1-9(2)10-3-5-11(6-4-10)24-14(21-22-23-24)27-7-12(25)20-13(26)19-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,25,26)
InChIKeyKTHOXBIVJSWJJW-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8804398) has the molecular formula C15H17F3N6O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8804398
Molecular FormulaC15H17F3N6O2S
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCC(C)c1ccc(-n2nnnc2SCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N6O2S/c1-9(2)10-3-5-11(6-4-10)24-14(21-22-23-24)27-7-12(25)20-13(26)19-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,25,26)
InChIKeyKTHOXBIVJSWJJW-UHFFFAOYSA-N
XLogP2.27
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide with MolForge

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Related Compounds

N-(3-methylbutylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8658997
N-(butylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804399
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 2610107
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523762
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2610241
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
N-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7713576
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 2615618
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
N-[(2-fluorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804407
tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium
CID 8804385
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 7561500

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8804398) is 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CC(C)c1ccc(-n2nnnc2SCC(=O)NC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is KTHOXBIVJSWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2S/c1-9(2)10-3-5-11(6-4-10)24-14(21-22-23-24)27-7-12(25)20-13(26)19-8-15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H2,19,20,25,26).
What are the key properties of 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 402.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8804398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).