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

C13H19F3N4O2 — CID 86609038

IUPACtert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F3N4O2/c1-8-9-17-18-10(13(14,15)16)20(9)7-5-6-19(8)11(21)22-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyBPVVSPHOXREXNV-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.00
Rot. Bonds

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

tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate (PubChem CID 86609038) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
PubChem CID86609038
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F3N4O2/c1-8-9-17-18-10(13(14,15)16)20(9)7-5-6-19(8)11(21)22-12(2,3)4/h8H,5-7H2,1-4H3
InChIKeyBPVVSPHOXREXNV-UHFFFAOYSA-N
XLogP3.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate (CID 86609038) is tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate is CC1c2nnc(C(F)(F)F)n2CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The InChIKey is BPVVSPHOXREXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-8-9-17-18-10(13(14,15)16)20(9)7-5-6-19(8)11(21)22-12(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 86609038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).