3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

C13H13Cl2N3O3S2 — CID 9376204

IUPAC3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H13Cl2N3O3S2/c14-10-4-8(11(15)23-10)9(19)6-22-13-17-16-12(20)18(13)5-7-2-1-3-21-7/h4,7H,1-3,5-6H2,(H,16,20)/t7-/m0/s1
InChIKeyKGDRWHYXFHCRJJ-ZETCQYMHSA-N
MW394.31 g/mol
LogP3.09
Rot. Bonds6

About 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 9376204) has the molecular formula C13H13Cl2N3O3S2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID9376204
Molecular FormulaC13H13Cl2N3O3S2
Molecular Weight394.31 g/mol
Exact Mass392.98
IUPAC Name3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H13Cl2N3O3S2/c14-10-4-8(11(15)23-10)9(19)6-22-13-17-16-12(20)18(13)5-7-2-1-3-21-7/h4,7H,1-3,5-6H2,(H,16,20)/t7-/m0/s1
InChIKeyKGDRWHYXFHCRJJ-ZETCQYMHSA-N
XLogP3.09
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141323
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
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
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141345
3-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141447
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26010038
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KGDRWHYXFHCRJJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S2/c14-10-4-8(11(15)23-10)9(19)6-22-13-17-16-12(20)18(13)5-7-2-1-3-21-7/h4,7H,1-3,5-6H2,(H,16,20)/t7-/m0/s1.
What are the key properties of 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 394.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9376204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).