N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H10F3N3O2S2 — CID 107304885

IUPACN-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H10F3N3O2S2/c1-21(18,19)8-4-2-7(3-5-8)6-15-10-16-9(17-20-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyBHUKUBMGNQCBKP-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.57
Rot. Bonds4

About N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304885) has the molecular formula C11H10F3N3O2S2 and a molecular weight of 337.35 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304885
Molecular FormulaC11H10F3N3O2S2
Molecular Weight337.35 g/mol
Exact Mass337.02
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCS(=O)(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H10F3N3O2S2/c1-21(18,19)8-4-2-7(3-5-8)6-15-10-16-9(17-20-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyBHUKUBMGNQCBKP-UHFFFAOYSA-N
XLogP2.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304885) is N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CS(=O)(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BHUKUBMGNQCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S2/c1-21(18,19)8-4-2-7(3-5-8)6-15-10-16-9(17-20-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 337.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).