5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium

C15H18Cl2N5S2+ — CID 2038674

IUPAC5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
SMILES[NH3+]CCCCCc1nnc2sc(SCc3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C15H17Cl2N5S2/c16-11-6-5-10(12(17)8-11)9-23-15-21-22-13(4-2-1-3-7-18)19-20-14(22)24-15/h5-6,8H,1-4,7,9,18H2/p+1
InChIKeyJFTVMHPLYKPEDU-UHFFFAOYSA-O
MW403.38 g/mol
LogP3.74
Rot. Bonds8

About 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium

5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium (PubChem CID 2038674) has the molecular formula C15H18Cl2N5S2+ and a molecular weight of 403.38 g/mol. Its IUPAC name is 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium.

Molecular Properties

Compound Name5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
PubChem CID2038674
Molecular FormulaC15H18Cl2N5S2+
Molecular Weight403.38 g/mol
Exact Mass402.04
IUPAC Name5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium
SMILES[NH3+]CCCCCc1nnc2sc(SCc3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C15H17Cl2N5S2/c16-11-6-5-10(12(17)8-11)9-23-15-21-22-13(4-2-1-3-7-18)19-20-14(22)24-15/h5-6,8H,1-4,7,9,18H2/p+1
InChIKeyJFTVMHPLYKPEDU-UHFFFAOYSA-O
XLogP3.74
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The IUPAC name of 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium (CID 2038674) is 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium.
What is the SMILES notation for 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The canonical SMILES for 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium is [NH3+]CCCCCc1nnc2sc(SCc3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
The InChIKey is JFTVMHPLYKPEDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17Cl2N5S2/c16-11-6-5-10(12(17)8-11)9-23-15-21-22-13(4-2-1-3-7-18)19-20-14(22)24-15/h5-6,8H,1-4,7,9,18H2/p+1.
What are the key properties of 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium?
5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium has a molecular weight of 403.38 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2,4-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pentylazanium is sourced from PubChem (CID 2038674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).