8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline

C17H22ClN6+ — CID 6948971

IUPAC8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCc1nnc2c(N3CC[NH+](C)CC3)nc3ccc(Cl)cc3n12
InChIInChI=1S/C17H21ClN6/c1-3-4-15-20-21-17-16(23-9-7-22(2)8-10-23)19-13-6-5-12(18)11-14(13)24(15)17/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyIOKUJKVTKUWTII-UHFFFAOYSA-O
MW345.86 g/mol
LogP1.22
Rot. Bonds3

About 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline

8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 6948971) has the molecular formula C17H22ClN6+ and a molecular weight of 345.86 g/mol. Its IUPAC name is 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID6948971
Molecular FormulaC17H22ClN6+
Molecular Weight345.86 g/mol
Exact Mass345.16
IUPAC Name8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCc1nnc2c(N3CC[NH+](C)CC3)nc3ccc(Cl)cc3n12
InChIInChI=1S/C17H21ClN6/c1-3-4-15-20-21-17-16(23-9-7-22(2)8-10-23)19-13-6-5-12(18)11-14(13)24(15)17/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyIOKUJKVTKUWTII-UHFFFAOYSA-O
XLogP1.22
TPSA50.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 6948971) is 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline is CCCc1nnc2c(N3CC[NH+](C)CC3)nc3ccc(Cl)cc3n12.
What is the InChIKey of 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is IOKUJKVTKUWTII-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21ClN6/c1-3-4-15-20-21-17-16(23-9-7-22(2)8-10-23)19-13-6-5-12(18)11-14(13)24(15)17/h5-6,11H,3-4,7-10H2,1-2H3/p+1.
What are the key properties of 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline?
8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 345.86 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(4-methylpiperazin-4-ium-1-yl)-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 6948971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).