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

C12H12F3N5S — CID 26634405

IUPAC6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)8-3-1-7(2-4-8)5-21-6-9-18-10(16)20-11(17)19-9/h1-4H,5-6H2,(H4,16,17,18,19,20)
InChIKeyPNVPZPWBNYIFMD-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.49
Rot. Bonds4

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

6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 26634405) has the molecular formula C12H12F3N5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID26634405
Molecular FormulaC12H12F3N5S
Molecular Weight315.32 g/mol
Exact Mass315.08
IUPAC Name6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)8-3-1-7(2-4-8)5-21-6-9-18-10(16)20-11(17)19-9/h1-4H,5-6H2,(H4,16,17,18,19,20)
InChIKeyPNVPZPWBNYIFMD-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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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 26634405) is 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PNVPZPWBNYIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5S/c13-12(14,15)8-3-1-7(2-4-8)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-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[4-(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-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 26634405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).