2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

C17H22F3N5S — CID 21349359

IUPAC2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(CC)CSCc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N5S/c1-3-13(11-26-10-12-8-6-5-7-9-12)22-16-24-14(17(18,19)20)23-15(25-16)21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPPPPEBCEIVSDCY-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.45
Rot. Bonds9

About 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 21349359) has the molecular formula C17H22F3N5S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID21349359
Molecular FormulaC17H22F3N5S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(CC)CSCc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N5S/c1-3-13(11-26-10-12-8-6-5-7-9-12)22-16-24-14(17(18,19)20)23-15(25-16)21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPPPPEBCEIVSDCY-UHFFFAOYSA-N
XLogP4.45
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 21349359) is 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CCNc1nc(NC(CC)CSCc2ccccc2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PPPPEBCEIVSDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5S/c1-3-13(11-26-10-12-8-6-5-7-9-12)22-16-24-14(17(18,19)20)23-15(25-16)21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 385.46 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).