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

C9H11F3N8 — CID 80785793

IUPAC4-N-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C9H11F3N8/c1-2-14-6-17-7(15-3-9(10,11)12)19-8(18-6)20-5-13-4-16-20/h4-5H,2-3H2,1H3,(H2,14,15,17,18,19)
InChIKeyDCHRFVIRJJWQSS-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.86
Rot. Bonds5

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

4-N-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80785793) has the molecular formula C9H11F3N8 and a molecular weight of 288.24 g/mol. Its IUPAC name is 4-N-ethyl-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-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80785793
Molecular FormulaC9H11F3N8
Molecular Weight288.24 g/mol
Exact Mass288.11
IUPAC Name4-N-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C9H11F3N8/c1-2-14-6-17-7(15-3-9(10,11)12)19-8(18-6)20-5-13-4-16-20/h4-5H,2-3H2,1H3,(H2,14,15,17,18,19)
InChIKeyDCHRFVIRJJWQSS-UHFFFAOYSA-N
XLogP0.86
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-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-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80785793) is 4-N-ethyl-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-ethyl-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-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DCHRFVIRJJWQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N8/c1-2-14-6-17-7(15-3-9(10,11)12)19-8(18-6)20-5-13-4-16-20/h4-5H,2-3H2,1H3,(H2,14,15,17,18,19).
What are the key properties of 4-N-ethyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
4-N-ethyl-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 288.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-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 80785793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).