3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H14F3N5 — CID 167858259

IUPAC3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nccnc1-c1nnc2n1CCC(C(F)(F)F)CC2
InChIInChI=1S/C13H14F3N5/c1-8-11(18-6-5-17-8)12-20-19-10-3-2-9(13(14,15)16)4-7-21(10)12/h5-6,9H,2-4,7H2,1H3
InChIKeyINLUWXAQLZTGDD-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.56
Rot. Bonds1

About 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 167858259) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID167858259
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nccnc1-c1nnc2n1CCC(C(F)(F)F)CC2
InChIInChI=1S/C13H14F3N5/c1-8-11(18-6-5-17-8)12-20-19-10-3-2-9(13(14,15)16)4-7-21(10)12/h5-6,9H,2-4,7H2,1H3
InChIKeyINLUWXAQLZTGDD-UHFFFAOYSA-N
XLogP2.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

6,7,8,9-Tetrahydro-3-(2-pyrazinyl)-5H-1,2,4-triazolo[4,3-a]azepine
CID 2331358
2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
CID 155507331
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazin-2-amine
CID 63260374
3-{1-[(1,2-dimethyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 145937448
4-Pyrazin-2-yl-3,5,6-triazatricyclo[7.3.1.03,7]trideca-4,6-diene
CID 166389569

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 167858259) is 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1nccnc1-c1nnc2n1CCC(C(F)(F)F)CC2.
What is the InChIKey of 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is INLUWXAQLZTGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-8-11(18-6-5-17-8)12-20-19-10-3-2-9(13(14,15)16)4-7-21(10)12/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 297.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazin-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 167858259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).