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

C8H9F3N8 — CID 80785397

IUPAC4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C8H9F3N8/c1-12-5-16-6(14-2-8(9,10)11)18-7(17-5)19-4-13-3-15-19/h3-4H,2H2,1H3,(H2,12,14,16,17,18)
InChIKeyGOEQDTLRCYJFMV-UHFFFAOYSA-N
MW274.21 g/mol
LogP0.47
Rot. Bonds4

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

4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80785397) has the molecular formula C8H9F3N8 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80785397
Molecular FormulaC8H9F3N8
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C8H9F3N8/c1-12-5-16-6(14-2-8(9,10)11)18-7(17-5)19-4-13-3-15-19/h3-4H,2H2,1H3,(H2,12,14,16,17,18)
InChIKeyGOEQDTLRCYJFMV-UHFFFAOYSA-N
XLogP0.47
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80785397) is 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GOEQDTLRCYJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N8/c1-12-5-16-6(14-2-8(9,10)11)18-7(17-5)19-4-13-3-15-19/h3-4H,2H2,1H3,(H2,12,14,16,17,18).
What are the key properties of 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 274.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80785397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).