tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C18H20N4O3 — CID 136559867

IUPACtert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2-c2cc3ccccc3o2)C1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)25-17(23)21-8-9-22-15(11-21)19-20-16(22)14-10-12-6-4-5-7-13(12)24-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJFAWZNWQEKLTQC-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 136559867) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID136559867
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Nametert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2-c2cc3ccccc3o2)C1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)25-17(23)21-8-9-22-15(11-21)19-20-16(22)14-10-12-6-4-5-7-13(12)24-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyJFAWZNWQEKLTQC-UHFFFAOYSA-N
XLogP3.44
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
tert-butyl 7-(1-benzofuran-2-yl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11266992
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 129261905
tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
CID 134255245
tert-butyl 4-[N'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111818069
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
tert-butyl 4-[4-(1-benzofuran-2-ylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 142692669
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-[4-[1-benzofuran-2-ylsulfonyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 142692670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 136559867) is tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2-c2cc3ccccc3o2)C1.
What is the InChIKey of tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is JFAWZNWQEKLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-18(2,3)25-17(23)21-8-9-22-15(11-21)19-20-16(22)14-10-12-6-4-5-7-13(12)24-14/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 136559867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).