3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride

C17H23ClN6S — CID 43834071

IUPAC3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride
SMILESC[NH+]1CCN(CCCSc2nnc3c(n2)[nH]c2ccccc23)CC1.[Cl-]
InChIInChI=1S/C17H22N6S.ClH/c1-22-8-10-23(11-9-22)7-4-12-24-17-19-16-15(20-21-17)13-5-2-3-6-14(13)18-16;/h2-3,5-6H,4,7-12H2,1H3,(H,18,19,21);1H
InChIKeyJVXOBZHUWBVJOH-UHFFFAOYSA-N
MW378.93 g/mol
LogP-2.18
Rot. Bonds5

About 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride

3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride (PubChem CID 43834071) has the molecular formula C17H23ClN6S and a molecular weight of 378.93 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride
PubChem CID43834071
Molecular FormulaC17H23ClN6S
Molecular Weight378.93 g/mol
Exact Mass378.14
IUPAC Name3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride
SMILESC[NH+]1CCN(CCCSc2nnc3c(n2)[nH]c2ccccc23)CC1.[Cl-]
InChIInChI=1S/C17H22N6S.ClH/c1-22-8-10-23(11-9-22)7-4-12-24-17-19-16-15(20-21-17)13-5-2-3-6-14(13)18-16;/h2-3,5-6H,4,7-12H2,1H3,(H,18,19,21);1H
InChIKeyJVXOBZHUWBVJOH-UHFFFAOYSA-N
XLogP-2.18
TPSA62.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride?
The IUPAC name of 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride (CID 43834071) is 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride.
What is the SMILES notation for 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride?
The canonical SMILES for 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride is C[NH+]1CCN(CCCSc2nnc3c(n2)[nH]c2ccccc23)CC1.[Cl-].
What is the InChIKey of 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride?
The InChIKey is JVXOBZHUWBVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.ClH/c1-22-8-10-23(11-9-22)7-4-12-24-17-19-16-15(20-21-17)13-5-2-3-6-14(13)18-16;/h2-3,5-6H,4,7-12H2,1H3,(H,18,19,21);1H.
What are the key properties of 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride?
3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride has a molecular weight of 378.93 g/mol, XLogP of -2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-4-ium-1-yl)propylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole chloride is sourced from PubChem (CID 43834071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).