4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one

C19H22N4O4S — CID 8935110

IUPAC4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H22N4O4S/c24-16(13-5-7-14(8-6-13)22-9-1-4-17(22)25)12-28-19-21-20-18(26)23(19)11-15-3-2-10-27-15/h5-8,15H,1-4,9-12H2,(H,20,26)/t15-/m0/s1
InChIKeyANPLMTDQXZQUOT-HNNXBMFYSA-N
MW402.48 g/mol
LogP1.85
Rot. Bonds7

About 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 8935110) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID8935110
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H22N4O4S/c24-16(13-5-7-14(8-6-13)22-9-1-4-17(22)25)12-28-19-21-20-18(26)23(19)11-15-3-2-10-27-15/h5-8,15H,1-4,9-12H2,(H,20,26)/t15-/m0/s1
InChIKeyANPLMTDQXZQUOT-HNNXBMFYSA-N
XLogP1.85
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376204
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55525206
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 40882566

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 8935110) is 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is ANPLMTDQXZQUOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-16(13-5-7-14(8-6-13)22-9-1-4-17(22)25)12-28-19-21-20-18(26)23(19)11-15-3-2-10-27-15/h5-8,15H,1-4,9-12H2,(H,20,26)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 402.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8935110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).