N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H14F3N3S — CID 107304829

IUPACN-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC(Nc1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H14F3N3S/c1-4-6(5(2)3)13-8-14-7(15-16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15)
InChIKeyLIOOKIGUBCAANX-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.40
Rot. Bonds4

About N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304829) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304829
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC(Nc1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H14F3N3S/c1-4-6(5(2)3)13-8-14-7(15-16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15)
InChIKeyLIOOKIGUBCAANX-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(tert-butylsulfanylamino)methyl]cyclohexyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 89986770
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
N-cyclopropyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269174
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271025
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304829) is N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCC(Nc1nc(C(F)(F)F)ns1)C(C)C.
What is the InChIKey of N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LIOOKIGUBCAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-4-6(5(2)3)13-8-14-7(15-16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,14,15).
What are the key properties of N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpentan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).