ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid

C11H15F3N4O4 — CID 170907284

IUPACethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnc2n1CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N4O2.C2HF3O2/c1-2-15-9(14)8-12-11-7-3-4-10-5-6-13(7)8;3-2(4,5)1(6)7/h10H,2-6H2,1H3;(H,6,7)
InChIKeyFSLOTIXLJNWXOP-UHFFFAOYSA-N
MW324.26 g/mol
LogP0.23
Rot. Bonds2

About ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 170907284) has the molecular formula C11H15F3N4O4 and a molecular weight of 324.26 g/mol. Its IUPAC name is ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID170907284
Molecular FormulaC11H15F3N4O4
Molecular Weight324.26 g/mol
Exact Mass324.10
IUPAC Nameethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnc2n1CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N4O2.C2HF3O2/c1-2-15-9(14)8-12-11-7-3-4-10-5-6-13(7)8;3-2(4,5)1(6)7/h10H,2-6H2,1H3;(H,6,7)
InChIKeyFSLOTIXLJNWXOP-UHFFFAOYSA-N
XLogP0.23
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 170907284) is ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnc2n1CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FSLOTIXLJNWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.C2HF3O2/c1-2-15-9(14)8-12-11-7-3-4-10-5-6-13(7)8;3-2(4,5)1(6)7/h10H,2-6H2,1H3;(H,6,7).
What are the key properties of ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 324.26 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170907284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).