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

C14H17ClN6O2 — CID 169206941

IUPACtert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2-c2cnc(Cl)cn2)C1
InChIInChI=1S/C14H17ClN6O2/c1-14(2,3)23-13(22)20-4-5-21-11(8-20)18-19-12(21)9-6-17-10(15)7-16-9/h6-7H,4-5,8H2,1-3H3
InChIKeyPTFZWLZOVHJGGA-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.14
Rot. Bonds1

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

tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 169206941) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID169206941
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2-c2cnc(Cl)cn2)C1
InChIInChI=1S/C14H17ClN6O2/c1-14(2,3)23-13(22)20-4-5-21-11(8-20)18-19-12(21)9-6-17-10(15)7-16-9/h6-7H,4-5,8H2,1-3H3
InChIKeyPTFZWLZOVHJGGA-UHFFFAOYSA-N
XLogP2.14
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 169206941) is tert-butyl 3-(5-chloropyrazin-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-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2-c2cnc(Cl)cn2)C1.
What is the InChIKey of tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is PTFZWLZOVHJGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-14(2,3)23-13(22)20-4-5-21-11(8-20)18-19-12(21)9-6-17-10(15)7-16-9/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloropyrazin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 169206941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).