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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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).