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

C13H14N4O4S — CID 56772845

IUPACethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(CC)n1
InChIInChI=1S/C13H14N4O4S/c1-3-11-14-13(16-15-11)22-10-6-5-8(17(19)20)7-9(10)12(18)21-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyONUATEQSKHCWAP-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 56772845) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
PubChem CID56772845
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(CC)n1
InChIInChI=1S/C13H14N4O4S/c1-3-11-14-13(16-15-11)22-10-6-5-8(17(19)20)7-9(10)12(18)21-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyONUATEQSKHCWAP-UHFFFAOYSA-N
XLogP2.60
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.60
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
CID 56772848
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 56772867
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
ethyl 4-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 35974123
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate (CID 56772845) is ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(CC)n1.
What is the InChIKey of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is ONUATEQSKHCWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-3-11-14-13(16-15-11)22-10-6-5-8(17(19)20)7-9(10)12(18)21-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate?
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 322.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 56772845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).