3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C15H22N4O3S — CID 51076450

IUPAC3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(N2CCCC2)n1CC1CCCO1
InChIInChI=1S/C15H22N4O3S/c20-13-12(5-9-22-13)23-15-17-16-14(18-6-1-2-7-18)19(15)10-11-4-3-8-21-11/h11-12H,1-10H2
InChIKeyDXYFVHNZCOZGRP-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.46
Rot. Bonds5

About 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 51076450) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID51076450
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(N2CCCC2)n1CC1CCCO1
InChIInChI=1S/C15H22N4O3S/c20-13-12(5-9-22-13)23-15-17-16-14(18-6-1-2-7-18)19(15)10-11-4-3-8-21-11/h11-12H,1-10H2
InChIKeyDXYFVHNZCOZGRP-UHFFFAOYSA-N
XLogP1.46
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 51074941
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 95285907
(3R)-3-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135940555
(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337465
(3S)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337466
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7739443
N-cyclohexyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 95737453
1-(4-fluorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 42896454
6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24591562
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 51076450) is 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(N2CCCC2)n1CC1CCCO1.
What is the InChIKey of 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is DXYFVHNZCOZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-13-12(5-9-22-13)23-15-17-16-14(18-6-1-2-7-18)19(15)10-11-4-3-8-21-11/h11-12H,1-10H2.
What are the key properties of 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 338.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 51076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).