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

C13H14F3N3S — CID 65271133

IUPAC3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3S/c1-2-4-11-18-12(20-19-11)17-8-9-5-3-6-10(7-9)13(14,15)16/h3,5-7H,2,4,8H2,1H3,(H,17,18,19)
InChIKeyLROXQPAVYGFJDT-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.12
Rot. Bonds5

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

3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271133) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271133
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N3S/c1-2-4-11-18-12(20-19-11)17-8-9-5-3-6-10(7-9)13(14,15)16/h3,5-7H,2,4,8H2,1H3,(H,17,18,19)
InChIKeyLROXQPAVYGFJDT-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 65271133) is 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LROXQPAVYGFJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-2-4-11-18-12(20-19-11)17-8-9-5-3-6-10(7-9)13(14,15)16/h3,5-7H,2,4,8H2,1H3,(H,17,18,19).
What are the key properties of 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 301.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).