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

C17H22N4O3 — CID 166597537

IUPACtert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCOc1cccc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)20-8-9-21-14(11-20)18-19-15(21)12-6-5-7-13(10-12)23-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJGODCYLAUKRTDA-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.70
Rot. Bonds2

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

tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 166597537) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID166597537
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCOc1cccc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)c1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)20-8-9-21-14(11-20)18-19-15(21)12-6-5-7-13(10-12)23-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJGODCYLAUKRTDA-UHFFFAOYSA-N
XLogP2.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(3-methoxyphenyl)-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-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327794
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 129261905
tert-butyl 3-bromo-2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952923
(3-methoxyphenyl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193618
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
2-(4-methoxyphenyl)-1-[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 134792511
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-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 166597537) is tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is COc1cccc(-c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)c1.
What is the InChIKey of tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is JGODCYLAUKRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)20-8-9-21-14(11-20)18-19-15(21)12-6-5-7-13(10-12)23-4/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 166597537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).