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

C12H12F3N5 — CID 64574998

IUPAC3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline
SMILESNc1cccc(N2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C12H12F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h1-3,6H,4-5,7,16H2
InChIKeyCYSHNNINKBOTIC-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.90
Rot. Bonds1

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

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline (PubChem CID 64574998) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline
PubChem CID64574998
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline
SMILESNc1cccc(N2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C12H12F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h1-3,6H,4-5,7,16H2
InChIKeyCYSHNNINKBOTIC-UHFFFAOYSA-N
XLogP1.90
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline?
The IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline (CID 64574998) is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline.
What is the SMILES notation for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline?
The canonical SMILES for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline is Nc1cccc(N2CCn3c(nnc3C(F)(F)F)C2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline?
The InChIKey is CYSHNNINKBOTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h1-3,6H,4-5,7,16H2.
What are the key properties of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline?
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline has a molecular weight of 283.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]aniline is sourced from PubChem (CID 64574998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).