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

C9H12F3N3 — CID 12969496

IUPAC2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc2n(n1)CCCCC2C(F)(F)F
InChIInChI=1S/C9H12F3N3/c1-6-13-8-7(9(10,11)12)4-2-3-5-15(8)14-6/h7H,2-5H2,1H3
InChIKeyISQYGRWZRAEHKO-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.42
Rot. Bonds

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

2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 12969496) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID12969496
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc2n(n1)CCCCC2C(F)(F)F
InChIInChI=1S/C9H12F3N3/c1-6-13-8-7(9(10,11)12)4-2-3-5-15(8)14-6/h7H,2-5H2,1H3
InChIKeyISQYGRWZRAEHKO-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 12969496) is 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Cc1nc2n(n1)CCCCC2C(F)(F)F.
What is the InChIKey of 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is ISQYGRWZRAEHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c1-6-13-8-7(9(10,11)12)4-2-3-5-15(8)14-6/h7H,2-5H2,1H3.
What are the key properties of 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 219.21 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 12969496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).