N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine

C15H16ClF3N4S — CID 21349358

IUPACN-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine
SMILESCCC(CSCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4S/c1-2-11(9-24-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23)
InChIKeyUXJQROSJEFXXFN-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.67
Rot. Bonds7

About N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine

N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine (PubChem CID 21349358) has the molecular formula C15H16ClF3N4S and a molecular weight of 376.84 g/mol. Its IUPAC name is N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine
PubChem CID21349358
Molecular FormulaC15H16ClF3N4S
Molecular Weight376.84 g/mol
Exact Mass376.07
IUPAC NameN-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine
SMILESCCC(CSCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4S/c1-2-11(9-24-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23)
InChIKeyUXJQROSJEFXXFN-UHFFFAOYSA-N
XLogP4.67
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine (CID 21349358) is N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine is CCC(CSCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The InChIKey is UXJQROSJEFXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4S/c1-2-11(9-24-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23).
What are the key properties of N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine has a molecular weight of 376.84 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfanylbutan-2-yl)-4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 21349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).