6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

C9H12F3N5S — CID 112746461

IUPAC6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCSC(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C9H12F3N5S/c10-9(11,12)18-4-3-14-8-16-6(5-1-2-5)15-7(13)17-8/h5H,1-4H2,(H3,13,14,15,16,17)
InChIKeyKJTRRCIKKCPDMH-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.00
Rot. Bonds5

About 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine

6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 112746461) has the molecular formula C9H12F3N5S and a molecular weight of 279.29 g/mol. Its IUPAC name is 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID112746461
Molecular FormulaC9H12F3N5S
Molecular Weight279.29 g/mol
Exact Mass279.08
IUPAC Name6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCCSC(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C9H12F3N5S/c10-9(11,12)18-4-3-14-8-16-6(5-1-2-5)15-7(13)17-8/h5H,1-4H2,(H3,13,14,15,16,17)
InChIKeyKJTRRCIKKCPDMH-UHFFFAOYSA-N
XLogP2.00
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine (CID 112746461) is 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(NCCSC(F)(F)F)nc(C2CC2)n1.
What is the InChIKey of 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KJTRRCIKKCPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5S/c10-9(11,12)18-4-3-14-8-16-6(5-1-2-5)15-7(13)17-8/h5H,1-4H2,(H3,13,14,15,16,17).
What are the key properties of 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine?
6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 279.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).