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

C12H20N4O2 — CID 129107497

IUPACtert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCc1nnc2n1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H20N4O2/c1-9-13-14-10-5-6-15(7-8-16(9)10)11(17)18-12(2,3)4/h5-8H2,1-4H3
InChIKeyIQWDSISWNIWIDM-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.38
Rot. Bonds

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

tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (PubChem CID 129107497) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
PubChem CID129107497
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCc1nnc2n1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H20N4O2/c1-9-13-14-10-5-6-15(7-8-16(9)10)11(17)18-12(2,3)4/h5-8H2,1-4H3
InChIKeyIQWDSISWNIWIDM-UHFFFAOYSA-N
XLogP1.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 3-cyclopropyl-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 132394711
tert-butyl 3-(ethoxymethyl)-8,8-dimethyl-6,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 136557191
tert-Butyl 9-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine-8(9H)-carboxylate
CID 86609038
Ethyl 4-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)piperidine-1-carboxylate
CID 42239719
N,N-dimethyl-3-[[methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 97381619
Tert-butyl 3-(pyrrolidin-3-YL)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxylate
CID 124052717
3-Methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 59006410
1-(3-Methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
CID 59006412
Tert-butyl 8,9-dihydro-5H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7(6H)-carboxylate
CID 67054482
tert-Butyl 3-bromo-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7(6H)-carboxylate
CID 67980981
3-Aminomethyl-6,7-Dihydro-5H,9H-[1,2,4]Triazolo[4,3-A][1,4]Diazepine-8-Carboxylic Acid Tert-Butyl Ester
CID 71305798
4,5,7,8-Tetrahydro-1,2,3A,6-Tetraaza-Azulene-3,6-Dicarboxylic Acid6-Tert-Butyl Ester3-Ethyl Ester
CID 89798385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (CID 129107497) is tert-butyl 3-methyl-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 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is Cc1nnc2n1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The InChIKey is IQWDSISWNIWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9-13-14-10-5-6-15(7-8-16(9)10)11(17)18-12(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 129107497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).