tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

C11H18N4O2 — CID 67054482

IUPACtert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nncn2CC1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-5-4-9-13-12-8-15(9)7-6-14/h8H,4-7H2,1-3H3
InChIKeyKZIKIXQLGMNAHH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.07
Rot. Bonds

About tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (PubChem CID 67054482) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
PubChem CID67054482
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nncn2CC1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-5-4-9-13-12-8-15(9)7-6-14/h8H,4-7H2,1-3H3
InChIKeyKZIKIXQLGMNAHH-UHFFFAOYSA-N
XLogP1.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (CID 67054482) is tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nncn2CC1.
What is the InChIKey of tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The InChIKey is KZIKIXQLGMNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-5-4-9-13-12-8-15(9)7-6-14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 67054482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).