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

C9H11F3N8 — CID 80847592

IUPAC4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
SMILESCN(CCC(F)(F)F)c1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H11F3N8/c1-19(3-2-9(10,11)12)7-16-6(13)17-8(18-7)20-5-14-4-15-20/h4-5H,2-3H2,1H3,(H2,13,16,17,18)
InChIKeyKPQOMWKPNUTGKW-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.42
Rot. Bonds4

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

4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80847592) has the molecular formula C9H11F3N8 and a molecular weight of 288.24 g/mol. Its IUPAC name is 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
PubChem CID80847592
Molecular FormulaC9H11F3N8
Molecular Weight288.24 g/mol
Exact Mass288.11
IUPAC Name4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
SMILESCN(CCC(F)(F)F)c1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H11F3N8/c1-19(3-2-9(10,11)12)7-16-6(13)17-8(18-7)20-5-14-4-15-20/h4-5H,2-3H2,1H3,(H2,13,16,17,18)
InChIKeyKPQOMWKPNUTGKW-UHFFFAOYSA-N
XLogP0.42
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
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)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine (CID 80847592) is 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine is CN(CCC(F)(F)F)c1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KPQOMWKPNUTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N8/c1-19(3-2-9(10,11)12)7-16-6(13)17-8(18-7)20-5-14-4-15-20/h4-5H,2-3H2,1H3,(H2,13,16,17,18).
What are the key properties of 4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine?
4-N-methyl-6-(1,2,4-triazol-1-yl)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 288.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 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)-4-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80847592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).