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

C13H15FN4O2S — CID 63424350

IUPACethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N
InChIInChI=1S/C13H15FN4O2S/c1-4-20-12(19)8-5-11(9(14)6-10(8)15)21-13-17-16-7(2)18(13)3/h5-6H,4,15H2,1-3H3
InChIKeyHKYJURXMYSLRSM-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.17
Rot. Bonds4

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

ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate (PubChem CID 63424350) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
PubChem CID63424350
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Nameethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N
InChIInChI=1S/C13H15FN4O2S/c1-4-20-12(19)8-5-11(9(14)6-10(8)15)21-13-17-16-7(2)18(13)3/h5-6H,4,15H2,1-3H3
InChIKeyHKYJURXMYSLRSM-UHFFFAOYSA-N
XLogP2.17
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate (CID 63424350) is ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate is CCOC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The InChIKey is HKYJURXMYSLRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-4-20-12(19)8-5-11(9(14)6-10(8)15)21-13-17-16-7(2)18(13)3/h5-6H,4,15H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate has a molecular weight of 310.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate is sourced from PubChem (CID 63424350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).