N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine

C10H12F3N5 — CID 79258844

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(C)n2c(CNCC(F)(F)F)nnc2n1
InChIInChI=1S/C10H12F3N5/c1-6-3-7(2)18-8(16-17-9(18)15-6)4-14-5-10(11,12)13/h3,14H,4-5H2,1-2H3
InChIKeyORQDRBUZLRDUFP-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.39
Rot. Bonds3

About N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 79258844) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID79258844
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1cc(C)n2c(CNCC(F)(F)F)nnc2n1
InChIInChI=1S/C10H12F3N5/c1-6-3-7(2)18-8(16-17-9(18)15-6)4-14-5-10(11,12)13/h3,14H,4-5H2,1-2H3
InChIKeyORQDRBUZLRDUFP-UHFFFAOYSA-N
XLogP1.39
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 79258844) is N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine is Cc1cc(C)n2c(CNCC(F)(F)F)nnc2n1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is ORQDRBUZLRDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-6-3-7(2)18-8(16-17-9(18)15-6)4-14-5-10(11,12)13/h3,14H,4-5H2,1-2H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 259.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79258844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).