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

C10H13F3N8 — CID 80776658

IUPAC2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)CC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-3-15-7-17-8(20(2)4-10(11,12)13)19-9(18-7)21-6-14-5-16-21/h5-6H,3-4H2,1-2H3,(H,15,17,18,19)
InChIKeyXUFRBOLSTKXXCT-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.88
Rot. Bonds5

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

2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80776658) has the molecular formula C10H13F3N8 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-N-ethyl-4-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 Name2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80776658
Molecular FormulaC10H13F3N8
Molecular Weight302.26 g/mol
Exact Mass302.12
IUPAC Name2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)CC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-3-15-7-17-8(20(2)4-10(11,12)13)19-9(18-7)21-6-14-5-16-21/h5-6H,3-4H2,1-2H3,(H,15,17,18,19)
InChIKeyXUFRBOLSTKXXCT-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 2-N-ethyl-4-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 2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80776658) is 2-N-ethyl-4-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 2-N-ethyl-4-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 2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CCNc1nc(N(C)CC(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-ethyl-4-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 XUFRBOLSTKXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N8/c1-3-15-7-17-8(20(2)4-10(11,12)13)19-9(18-7)21-6-14-5-16-21/h5-6H,3-4H2,1-2H3,(H,15,17,18,19).
What are the key properties of 2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-ethyl-4-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 2-N-ethyl-4-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 80776658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).