ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C12H12N4O4S — CID 56772771

IUPACethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S/c1-3-20-11(17)8-4-5-10(9(6-8)16(18)19)21-12-13-7(2)14-15-12/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyGQUKEDWLFNEHSK-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 56772771) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID56772771
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Nameethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S/c1-3-20-11(17)8-4-5-10(9(6-8)16(18)19)21-12-13-7(2)14-15-12/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyGQUKEDWLFNEHSK-UHFFFAOYSA-N
XLogP2.35
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 56772771) is ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is CCOC(=O)c1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is GQUKEDWLFNEHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-3-20-11(17)8-4-5-10(9(6-8)16(18)19)21-12-13-7(2)14-15-12/h4-6H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 308.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 56772771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).