2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

C15H31N5OS — CID 2102121

IUPAC2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCCCCn1c(SCCNCCO)nnc1[C@@H](CC)N(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/t13-/m1/s1
InChIKeyJARUMEMTFKAUOJ-CYBMUJFWSA-N
MW329.51 g/mol
LogP1.76
Rot. Bonds12

About 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (PubChem CID 2102121) has the molecular formula C15H31N5OS and a molecular weight of 329.51 g/mol. Its IUPAC name is 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
PubChem CID2102121
Molecular FormulaC15H31N5OS
Molecular Weight329.51 g/mol
Exact Mass329.22
IUPAC Name2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCCCCn1c(SCCNCCO)nnc1[C@@H](CC)N(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/t13-/m1/s1
InChIKeyJARUMEMTFKAUOJ-CYBMUJFWSA-N
XLogP1.76
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol with MolForge

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Related Compounds

2-[2-[[5-[1-(Dimethylamino)propyl]-4-[2-(4-morpholinyl)ethyl]-1,2,4-triazol-3-yl]thio]ethylamino]ethanol
CID 2998828
2-[2-[[4-Butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 3913219
5-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
CID 16671824
2-[(4-Methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 16677917
2-[(4-Methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 16677918
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 43812655
[(1R)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2102120
[(1S)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2102122
2-[2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2102123
[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7118282
2-[2-[[5-[(1S)-1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 7118283
[(1R)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7118290

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The IUPAC name of 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (CID 2102121) is 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is CCCCn1c(SCCNCCO)nnc1[C@@H](CC)N(C)C.
What is the InChIKey of 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The InChIKey is JARUMEMTFKAUOJ-CYBMUJFWSA-N. 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/t13-/m1/s1.
What are the key properties of 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol has a molecular weight of 329.51 g/mol, XLogP of 1.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is sourced from PubChem (CID 2102121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).