3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

C13H14F4N4O2S2 — CID 133369651

IUPAC3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(F)cc2S(=O)(=O)C(F)(F)F)n1N
InChIInChI=1S/C13H14F4N4O2S2/c1-12(2,3)10-19-20-11(21(10)18)24-8-5-4-7(14)6-9(8)25(22,23)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyUXAWEVQUUBLOTI-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.87
Rot. Bonds3

About 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369651) has the molecular formula C13H14F4N4O2S2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369651
Molecular FormulaC13H14F4N4O2S2
Molecular Weight398.41 g/mol
Exact Mass398.05
IUPAC Name3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(F)cc2S(=O)(=O)C(F)(F)F)n1N
InChIInChI=1S/C13H14F4N4O2S2/c1-12(2,3)10-19-20-11(21(10)18)24-8-5-4-7(14)6-9(8)25(22,23)13(15,16)17/h4-6H,18H2,1-3H3
InChIKeyUXAWEVQUUBLOTI-UHFFFAOYSA-N
XLogP2.87
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420653
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 4793006
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178735
4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
CID 62892667

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (CID 133369651) is 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2ccc(F)cc2S(=O)(=O)C(F)(F)F)n1N.
What is the InChIKey of 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is UXAWEVQUUBLOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4O2S2/c1-12(2,3)10-19-20-11(21(10)18)24-8-5-4-7(14)6-9(8)25(22,23)13(15,16)17/h4-6H,18H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 398.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).