tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate

C18H21ClN6O2 — CID 58476008

IUPACtert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)15-16-22-20-11-25(16)14-10-12(19)4-5-13(14)21-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUYNOTMPKPHFNON-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate (PubChem CID 58476008) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
PubChem CID58476008
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Nametert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)15-16-22-20-11-25(16)14-10-12(19)4-5-13(14)21-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUYNOTMPKPHFNON-UHFFFAOYSA-N
XLogP2.99
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate (CID 58476008) is tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1.
What is the InChIKey of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate?
The InChIKey is UYNOTMPKPHFNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)24-8-6-23(7-9-24)15-16-22-20-11-25(16)14-10-12(19)4-5-13(14)21-15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58476008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).