5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine

C10H8F3N3O2S2 — CID 122157804

IUPAC5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(S(=O)(=O)Cc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C10H8F3N3O2S2/c11-10(12,13)7-4-2-1-3-6(7)5-20(17,18)9-16-15-8(14)19-9/h1-4H,5H2,(H2,14,15)
InChIKeyAJBPTTSLANXHJP-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.11
Rot. Bonds3

About 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine

5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine (PubChem CID 122157804) has the molecular formula C10H8F3N3O2S2 and a molecular weight of 323.32 g/mol. Its IUPAC name is 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine
PubChem CID122157804
Molecular FormulaC10H8F3N3O2S2
Molecular Weight323.32 g/mol
Exact Mass323.00
IUPAC Name5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(S(=O)(=O)Cc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C10H8F3N3O2S2/c11-10(12,13)7-4-2-1-3-6(7)5-20(17,18)9-16-15-8(14)19-9/h1-4H,5H2,(H2,14,15)
InChIKeyAJBPTTSLANXHJP-UHFFFAOYSA-N
XLogP2.11
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 68763516
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7760384
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole
CID 146143492
N-(2-aminoethyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 120998849
2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 86794026
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
CID 106584599

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine (CID 122157804) is 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(S(=O)(=O)Cc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AJBPTTSLANXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S2/c11-10(12,13)7-4-2-1-3-6(7)5-20(17,18)9-16-15-8(14)19-9/h1-4H,5H2,(H2,14,15).
What are the key properties of 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 323.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 122157804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).