4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline

C13H14F3N5 — CID 64576980

IUPAC4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline
SMILESNc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H14F3N5/c14-13(15,16)12-19-18-11-8-20(5-6-21(11)12)7-9-1-3-10(17)4-2-9/h1-4H,5-8,17H2
InChIKeyYWSSTNSGHUIZIF-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.89
Rot. Bonds2

About 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline

4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline (PubChem CID 64576980) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline
PubChem CID64576980
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline
SMILESNc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H14F3N5/c14-13(15,16)12-19-18-11-8-20(5-6-21(11)12)7-9-1-3-10(17)4-2-9/h1-4H,5-8,17H2
InChIKeyYWSSTNSGHUIZIF-UHFFFAOYSA-N
XLogP1.89
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline?
The IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline (CID 64576980) is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline is Nc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline?
The InChIKey is YWSSTNSGHUIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c14-13(15,16)12-19-18-11-8-20(5-6-21(11)12)7-9-1-3-10(17)4-2-9/h1-4H,5-8,17H2.
What are the key properties of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline?
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline has a molecular weight of 297.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]aniline is sourced from PubChem (CID 64576980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).