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

C7H9F3N4 — CID 68810413

IUPAC3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESFC(F)(F)c1nnc2n1CCNCC2
InChIInChI=1S/C7H9F3N4/c8-7(9,10)6-13-12-5-1-2-11-3-4-14(5)6/h11H,1-4H2
InChIKeyYFGFEUIMERSDBX-UHFFFAOYSA-N
MW206.17 g/mol
LogP0.44
Rot. Bonds

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

3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 68810413) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID68810413
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESFC(F)(F)c1nnc2n1CCNCC2
InChIInChI=1S/C7H9F3N4/c8-7(9,10)6-13-12-5-1-2-11-3-4-14(5)6/h11H,1-4H2
InChIKeyYFGFEUIMERSDBX-UHFFFAOYSA-N
XLogP0.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 68810413) is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is FC(F)(F)c1nnc2n1CCNCC2.
What is the InChIKey of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is YFGFEUIMERSDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4/c8-7(9,10)6-13-12-5-1-2-11-3-4-14(5)6/h11H,1-4H2.
What are the key properties of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 206.17 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 68810413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).