3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

C13H9F3N4O2S3 — CID 133369707

IUPAC3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C13H9F3N4O2S3/c14-13(15,16)25(21,22)9-5-3-8(4-6-9)24-12-19-18-11(20(12)17)10-2-1-7-23-10/h1-7H,17H2
InChIKeyFICPSVRDGGKBMD-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds4

About 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369707) has the molecular formula C13H9F3N4O2S3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369707
Molecular FormulaC13H9F3N4O2S3
Molecular Weight406.44 g/mol
Exact Mass405.98
IUPAC Name3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C13H9F3N4O2S3/c14-13(15,16)25(21,22)9-5-3-8(4-6-9)24-12-19-18-11(20(12)17)10-2-1-7-23-10/h1-7H,17H2
InChIKeyFICPSVRDGGKBMD-UHFFFAOYSA-N
XLogP3.17
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
3-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133389043
5-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-2-methylpyridazin-3-one
CID 133389044
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
3-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133492805
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133369737
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
CID 154773649
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 42051879
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7272673
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 4848091

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (CID 133369707) is 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is Nn1c(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is FICPSVRDGGKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S3/c14-13(15,16)25(21,22)9-5-3-8(4-6-9)24-12-19-18-11(20(12)17)10-2-1-7-23-10/h1-7H,17H2.
What are the key properties of 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 406.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-5-[4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).