8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

C13H11F3N6 — CID 58328723

IUPAC8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESNc1nnc2c(NCc3ccccc3C(F)(F)F)nccn12
InChIInChI=1S/C13H11F3N6/c14-13(15,16)9-4-2-1-3-8(9)7-19-10-11-20-21-12(17)22(11)6-5-18-10/h1-6H,7H2,(H2,17,21)(H,18,19)
InChIKeyZAOPKKGEDPCVSP-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.34
Rot. Bonds3

About 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (PubChem CID 58328723) has the molecular formula C13H11F3N6 and a molecular weight of 308.27 g/mol. Its IUPAC name is 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.

Molecular Properties

Compound Name8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
PubChem CID58328723
Molecular FormulaC13H11F3N6
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESNc1nnc2c(NCc3ccccc3C(F)(F)F)nccn12
InChIInChI=1S/C13H11F3N6/c14-13(15,16)9-4-2-1-3-8(9)7-19-10-11-20-21-12(17)22(11)6-5-18-10/h1-6H,7H2,(H2,17,21)(H,18,19)
InChIKeyZAOPKKGEDPCVSP-UHFFFAOYSA-N
XLogP2.34
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The IUPAC name of 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (CID 58328723) is 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.
What is the SMILES notation for 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The canonical SMILES for 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is Nc1nnc2c(NCc3ccccc3C(F)(F)F)nccn12.
What is the InChIKey of 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The InChIKey is ZAOPKKGEDPCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6/c14-13(15,16)9-4-2-1-3-8(9)7-19-10-11-20-21-12(17)22(11)6-5-18-10/h1-6H,7H2,(H2,17,21)(H,18,19).
What are the key properties of 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine has a molecular weight of 308.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is sourced from PubChem (CID 58328723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).