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

C13H14F3N3S — CID 65267759

IUPACN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(-c2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C13H14F3N3S/c1-8(2)7-17-12-18-11(19-20-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyIBBSJCDVQDTXBP-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.29
Rot. Bonds4

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

N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65267759) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID65267759
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC NameN-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(-c2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C13H14F3N3S/c1-8(2)7-17-12-18-11(19-20-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyIBBSJCDVQDTXBP-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine (CID 65267759) is N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(-c2cccc(C(F)(F)F)c2)ns1.
What is the InChIKey of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is IBBSJCDVQDTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-8(2)7-17-12-18-11(19-20-12)9-4-3-5-10(6-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19).
What are the key properties of N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine?
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 301.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).