6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C9H13F3N4 — CID 144812814

IUPAC6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC1(C)CNCc2nnc(C(F)(F)F)n2C1
InChIInChI=1S/C9H13F3N4/c1-8(2)4-13-3-6-14-15-7(9(10,11)12)16(6)5-8/h13H,3-5H2,1-2H3
InChIKeyFTNGPVHHXDCMBQ-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.43
Rot. Bonds

About 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 144812814) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID144812814
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC1(C)CNCc2nnc(C(F)(F)F)n2C1
InChIInChI=1S/C9H13F3N4/c1-8(2)4-13-3-6-14-15-7(9(10,11)12)16(6)5-8/h13H,3-5H2,1-2H3
InChIKeyFTNGPVHHXDCMBQ-UHFFFAOYSA-N
XLogP1.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 144812814) is 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is CC1(C)CNCc2nnc(C(F)(F)F)n2C1.
What is the InChIKey of 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is FTNGPVHHXDCMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-8(2)4-13-3-6-14-15-7(9(10,11)12)16(6)5-8/h13H,3-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 234.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 144812814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).