2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C9H16N4OS — CID 16677917

IUPAC2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1c(SCCO)nnc1C1CCCN1
InChIInChI=1S/C9H16N4OS/c1-13-8(7-3-2-4-10-7)11-12-9(13)15-6-5-14/h7,10,14H,2-6H2,1H3
InChIKeyLYDWUXHAQLITQW-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.32
Rot. Bonds4

About 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 16677917) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID16677917
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCn1c(SCCO)nnc1C1CCCN1
InChIInChI=1S/C9H16N4OS/c1-13-8(7-3-2-4-10-7)11-12-9(13)15-6-5-14/h7,10,14H,2-6H2,1H3
InChIKeyLYDWUXHAQLITQW-UHFFFAOYSA-N
XLogP0.32
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-YL-4H-[1,2,4]triazole hydrochloride
CID 6602539
4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole
CID 646187
N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine
CID 3232081
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-(3-piperidinyl)-4H-1,2,4-triazol-3-yl]thio}ethanol hydrochloride
CID 16676389
2-[(4-Methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 16677918
4-Methyl-3-methylsulfanyl-5-pyrrolidin-2-yl-1,2,4-triazole chloride
CID 53314302
4-methyl-3-methylsulfanyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
CID 1448418
4-methyl-3-methylsulfanyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 1448420
[(1R)-1-[4-butyl-5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2102120
2-[2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2102121

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 16677917) is 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cn1c(SCCO)nnc1C1CCCN1.
What is the InChIKey of 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is LYDWUXHAQLITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-13-8(7-3-2-4-10-7)11-12-9(13)15-6-5-14/h7,10,14H,2-6H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 228.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 16677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).