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

C9H11F3N4O2 — CID 68810938

IUPAC9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid
SMILESCC1c2nnc(C(F)(F)F)n2CCCN1C(=O)O
InChIInChI=1S/C9H11F3N4O2/c1-5-6-13-14-7(9(10,11)12)16(6)4-2-3-15(5)8(17)18/h5H,2-4H2,1H3,(H,17,18)
InChIKeyFFSANJDKGXUNSI-UHFFFAOYSA-N
MW264.21 g/mol
LogP1.74
Rot. Bonds

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

9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid (PubChem CID 68810938) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid.

Molecular Properties

Compound Name9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid
PubChem CID68810938
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid
SMILESCC1c2nnc(C(F)(F)F)n2CCCN1C(=O)O
InChIInChI=1S/C9H11F3N4O2/c1-5-6-13-14-7(9(10,11)12)16(6)4-2-3-15(5)8(17)18/h5H,2-4H2,1H3,(H,17,18)
InChIKeyFFSANJDKGXUNSI-UHFFFAOYSA-N
XLogP1.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid?
The IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid (CID 68810938) is 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid.
What is the SMILES notation for 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid?
The canonical SMILES for 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid is CC1c2nnc(C(F)(F)F)n2CCCN1C(=O)O.
What is the InChIKey of 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid?
The InChIKey is FFSANJDKGXUNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c1-5-6-13-14-7(9(10,11)12)16(6)4-2-3-15(5)8(17)18/h5H,2-4H2,1H3,(H,17,18).
What are the key properties of 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid?
9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylic acid is sourced from PubChem (CID 68810938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).