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

C12H21N5O2 — CID 71305798

IUPACtert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c(CN)nnc2C1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-6-17-9(7-13)14-15-10(17)8-16/h4-8,13H2,1-3H3
InChIKeySPRWBMLFGUVARD-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.88
Rot. Bonds1

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

tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate (PubChem CID 71305798) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
PubChem CID71305798
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2c(CN)nnc2C1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-6-17-9(7-13)14-15-10(17)8-16/h4-8,13H2,1-3H3
InChIKeySPRWBMLFGUVARD-UHFFFAOYSA-N
XLogP0.88
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate (CID 71305798) is tert-butyl 3-(aminomethyl)-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 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCCn2c(CN)nnc2C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
The InChIKey is SPRWBMLFGUVARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)16-5-4-6-17-9(7-13)14-15-10(17)8-16/h4-8,13H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate?
tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 71305798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).