3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole

C18H18N4O5S3 — CID 41070786

IUPAC3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S3/c1-30(25,26)13-6-7-15(14(10-13)22(23)24)29-18-20-19-17(16-5-3-9-28-16)21(18)11-12-4-2-8-27-12/h3,5-7,9-10,12H,2,4,8,11H2,1H3/t12-/m0/s1
InChIKeyHKMRULDOTWQIDU-LBPRGKRZSA-N
MW466.57 g/mol
LogP3.65
Rot. Bonds7

About 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole

3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 41070786) has the molecular formula C18H18N4O5S3 and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID41070786
Molecular FormulaC18H18N4O5S3
Molecular Weight466.57 g/mol
Exact Mass466.04
IUPAC Name3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCS(=O)(=O)c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O5S3/c1-30(25,26)13-6-7-15(14(10-13)22(23)24)29-18-20-19-17(16-5-3-9-28-16)21(18)11-12-4-2-8-27-12/h3,5-7,9-10,12H,2,4,8,11H2,1H3/t12-/m0/s1
InChIKeyHKMRULDOTWQIDU-LBPRGKRZSA-N
XLogP3.65
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 25379472
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794
(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40794982
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 41093395
2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 26057009
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 26057007
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole (CID 41070786) is 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole is CS(=O)(=O)c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is HKMRULDOTWQIDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O5S3/c1-30(25,26)13-6-7-15(14(10-13)22(23)24)29-18-20-19-17(16-5-3-9-28-16)21(18)11-12-4-2-8-27-12/h3,5-7,9-10,12H,2,4,8,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole?
3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 466.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 41070786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).