[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C15H33N5OS+2 — CID 2102122

IUPAC[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC[NH2+]CCO)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C15H31N5OS/c1-5-7-10-20-14(13(6-2)19(3)4)17-18-15(20)22-12-9-16-8-11-21/h13,16,21H,5-12H2,1-4H3/p+2/t13-/m0/s1
InChIKeyJARUMEMTFKAUOJ-ZDUSSCGKSA-P
MW331.53 g/mol
LogP-0.68
Rot. Bonds12

About [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2102122) has the molecular formula C15H33N5OS+2 and a molecular weight of 331.53 g/mol. Its IUPAC name is [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2102122
Molecular FormulaC15H33N5OS+2
Molecular Weight331.53 g/mol
Exact Mass331.24
IUPAC Name[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC[NH2+]CCO)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C15H31N5OS/c1-5-7-10-20-14(13(6-2)19(3)4)17-18-15(20)22-12-9-16-8-11-21/h13,16,21H,5-12H2,1-4H3/p+2/t13-/m0/s1
InChIKeyJARUMEMTFKAUOJ-ZDUSSCGKSA-P
XLogP-0.68
TPSA71.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
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 [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2102122) is [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC[NH2+]CCO)nnc1[C@H](CC)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is JARUMEMTFKAUOJ-ZDUSSCGKSA-P. The full InChI is InChI=1S/C15H31N5OS/c1-5-7-10-20-14(13(6-2)19(3)4)17-18-15(20)22-12-9-16-8-11-21/h13,16,21H,5-12H2,1-4H3/p+2/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 331.53 g/mol, XLogP of -0.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2102122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).