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

C13H15N5O4S — CID 56772747

IUPACethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2nnc(CC)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O4S/c1-3-11-15-16-13(17(11)14)23-10-6-5-8(12(19)22-4-2)7-9(10)18(20)21/h5-7H,3-4,14H2,1-2H3
InChIKeyJIIPDVFFKSARQL-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.79
Rot. Bonds6

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

ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 56772747) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID56772747
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Nameethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Sc2nnc(CC)n2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O4S/c1-3-11-15-16-13(17(11)14)23-10-6-5-8(12(19)22-4-2)7-9(10)18(20)21/h5-7H,3-4,14H2,1-2H3
InChIKeyJIIPDVFFKSARQL-UHFFFAOYSA-N
XLogP1.79
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369452
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
CID 2078543
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 56772747) is ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is CCOC(=O)c1ccc(Sc2nnc(CC)n2N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is JIIPDVFFKSARQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-3-11-15-16-13(17(11)14)23-10-6-5-8(12(19)22-4-2)7-9(10)18(20)21/h5-7H,3-4,14H2,1-2H3.
What are the key properties of ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 337.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 56772747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).