4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

C10H13F3N8 — CID 80789738

IUPAC4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC(F)(F)F)c1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-3-20(4-10(11,12)13)8-17-7(14-2)18-9(19-8)21-6-15-5-16-21/h5-6H,3-4H2,1-2H3,(H,14,17,18,19)
InChIKeyKJSSUVSNDKVMLX-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.88
Rot. Bonds5

About 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80789738) has the molecular formula C10H13F3N8 and a molecular weight of 302.26 g/mol. Its IUPAC name is 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80789738
Molecular FormulaC10H13F3N8
Molecular Weight302.26 g/mol
Exact Mass302.12
IUPAC Name4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC(F)(F)F)c1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-3-20(4-10(11,12)13)8-17-7(14-2)18-9(19-8)21-6-15-5-16-21/h5-6H,3-4H2,1-2H3,(H,14,17,18,19)
InChIKeyKJSSUVSNDKVMLX-UHFFFAOYSA-N
XLogP0.88
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80789738) is 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CCN(CC(F)(F)F)c1nc(NC)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KJSSUVSNDKVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N8/c1-3-20(4-10(11,12)13)8-17-7(14-2)18-9(19-8)21-6-15-5-16-21/h5-6H,3-4H2,1-2H3,(H,14,17,18,19).
What are the key properties of 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 302.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80789738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).