6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine

C12H12F3N5S — CID 17409437

IUPAC6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)8-4-2-1-3-7(8)5-21-6-9-18-10(16)20-11(17)19-9/h1-4H,5-6H2,(H4,16,17,18,19,20)
InChIKeyHLQOODOZNDAFGH-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.49
Rot. Bonds4

About 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 17409437) has the molecular formula C12H12F3N5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID17409437
Molecular FormulaC12H12F3N5S
Molecular Weight315.32 g/mol
Exact Mass315.08
IUPAC Name6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)8-4-2-1-3-7(8)5-21-6-9-18-10(16)20-11(17)19-9/h1-4H,5-6H2,(H4,16,17,18,19,20)
InChIKeyHLQOODOZNDAFGH-UHFFFAOYSA-N
XLogP2.49
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-Triazin-2-amine, N,4-dimethyl-6-((phenylmethyl)thio)-
CID 3044744
6-[[4-(Trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 26634405
6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazine-2,4-diamine
CID 15669955
6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 21340375
6-(1-fluoroethyl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 21340376
2-N-(1-benzylsulfanylbutan-2-yl)-4-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 21349359
6-(4-Methylphenylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 129765332
4-Benzylsulfanyl-6-ethynyl-1,3,5-triazin-2-amine
CID 135086364
6-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8457764
6-[(3-fluorophenyl)methylsulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 16389806
6-[(4-fluorophenyl)methylsulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 17398525
2-N,2-N-dimethyl-6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17406340

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 17409437) is 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HLQOODOZNDAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5S/c13-12(14,15)8-4-2-1-3-7(8)5-21-6-9-18-10(16)20-11(17)19-9/h1-4H,5-6H2,(H4,16,17,18,19,20).
What are the key properties of 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 315.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).