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

C12H14N4O2S — CID 55198840

IUPACmethyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2nnc(C)n2C)c(N)c1
InChIInChI=1S/C12H14N4O2S/c1-7-14-15-12(16(7)2)19-10-5-4-8(6-9(10)13)11(17)18-3/h4-6H,13H2,1-3H3
InChIKeyROXUWBYEJQTOFJ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.64
Rot. Bonds3

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

methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 55198840) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID55198840
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Namemethyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2nnc(C)n2C)c(N)c1
InChIInChI=1S/C12H14N4O2S/c1-7-14-15-12(16(7)2)19-10-5-4-8(6-9(10)13)11(17)18-3/h4-6H,13H2,1-3H3
InChIKeyROXUWBYEJQTOFJ-UHFFFAOYSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate 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 methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 55198840) is methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is COC(=O)c1ccc(Sc2nnc(C)n2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is ROXUWBYEJQTOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-14-15-12(16(7)2)19-10-5-4-8(6-9(10)13)11(17)18-3/h4-6H,13H2,1-3H3.
What are the key properties of methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 278.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 55198840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).