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

C13H12F3N3S — CID 65271132

IUPAC3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1cccc(CNc2nc(C3CC3)ns2)c1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)10-3-1-2-8(6-10)7-17-12-18-11(19-20-12)9-4-5-9/h1-3,6,9H,4-5,7H2,(H,17,18,19)
InChIKeyCLPPTNJZRHPKLR-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.05
Rot. Bonds4

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

3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271132) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271132
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1cccc(CNc2nc(C3CC3)ns2)c1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)10-3-1-2-8(6-10)7-17-12-18-11(19-20-12)9-4-5-9/h1-3,6,9H,4-5,7H2,(H,17,18,19)
InChIKeyCLPPTNJZRHPKLR-UHFFFAOYSA-N
XLogP4.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 65271132) is 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is FC(F)(F)c1cccc(CNc2nc(C3CC3)ns2)c1.
What is the InChIKey of 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is CLPPTNJZRHPKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c14-13(15,16)10-3-1-2-8(6-10)7-17-12-18-11(19-20-12)9-4-5-9/h1-3,6,9H,4-5,7H2,(H,17,18,19).
What are the key properties of 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 299.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).