[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C14H12N4O6S — CID 40987282

IUPAC[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O6S/c1-17-7-15-16-14(17)25-11-3-2-8(6-9(11)18(21)22)12(19)24-10-4-5-23-13(10)20/h2-3,6-7,10H,4-5H2,1H3/t10-/m1/s1
InChIKeyMWVZMXGYFDIXLM-SNVBAGLBSA-N
MW364.34 g/mol
LogP1.35
Rot. Bonds5

About [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 40987282) has the molecular formula C14H12N4O6S and a molecular weight of 364.34 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID40987282
Molecular FormulaC14H12N4O6S
Molecular Weight364.34 g/mol
Exact Mass364.05
IUPAC Name[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1cnnc1Sc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O6S/c1-17-7-15-16-14(17)25-11-3-2-8(6-9(11)18(21)22)12(19)24-10-4-5-23-13(10)20/h2-3,6-7,10H,4-5H2,1H3/t10-/m1/s1
InChIKeyMWVZMXGYFDIXLM-SNVBAGLBSA-N
XLogP1.35
TPSA126.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.35
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'}

Analyze [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate with MolForge

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23826653
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 17391106
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2112232
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 40987282) is [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1cnnc1Sc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is MWVZMXGYFDIXLM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12N4O6S/c1-17-7-15-16-14(17)25-11-3-2-8(6-9(11)18(21)22)12(19)24-10-4-5-23-13(10)20/h2-3,6-7,10H,4-5H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 364.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 40987282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).