N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C12H11F3N4S — CID 107305509

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCc2ccc3c(c2)CNC3)n1
InChIInChI=1S/C12H11F3N4S/c13-12(14,15)10-18-11(20-19-10)17-4-7-1-2-8-5-16-6-9(8)3-7/h1-3,16H,4-6H2,(H,17,18,19)
InChIKeyBWXKTRCYHMWPEM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.77
Rot. Bonds3

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305509) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305509
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCc2ccc3c(c2)CNC3)n1
InChIInChI=1S/C12H11F3N4S/c13-12(14,15)10-18-11(20-19-10)17-4-7-1-2-8-5-16-6-9(8)3-7/h1-3,16H,4-6H2,(H,17,18,19)
InChIKeyBWXKTRCYHMWPEM-UHFFFAOYSA-N
XLogP2.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305509) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCc2ccc3c(c2)CNC3)n1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BWXKTRCYHMWPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c13-12(14,15)10-18-11(20-19-10)17-4-7-1-2-8-5-16-6-9(8)3-7/h1-3,16H,4-6H2,(H,17,18,19).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 300.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).