tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C10H18N4O2 — CID 141134510

IUPACtert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN2CNNC2C1
InChIInChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h4-5,8,11-12H,6-7H2,1-3H3
InChIKeyPNEZRXOPESNYPN-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.40
Rot. Bonds

About tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 141134510) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID141134510
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nametert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN2CNNC2C1
InChIInChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h4-5,8,11-12H,6-7H2,1-3H3
InChIKeyPNEZRXOPESNYPN-UHFFFAOYSA-N
XLogP0.40
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
CID 102456456
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 141134510) is tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1C=CN2CNNC2C1.
What is the InChIKey of tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is PNEZRXOPESNYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)13-4-5-14-7-11-12-8(14)6-13/h4-5,8,11-12H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 141134510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).