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

C12H14N4O3S — CID 62883964

IUPACmethyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCn1c(Sc2ccc(N)cc2C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-5-4-7(13)6-8(9)10(17)19-2/h4-6H,3,13H2,1-2H3,(H,14,18)
InChIKeyDTEILTYNFSIYMS-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.11
Rot. Bonds4

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

methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 62883964) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID62883964
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCn1c(Sc2ccc(N)cc2C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-5-4-7(13)6-8(9)10(17)19-2/h4-6H,3,13H2,1-2H3,(H,14,18)
InChIKeyDTEILTYNFSIYMS-UHFFFAOYSA-N
XLogP1.11
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 62883964) is methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is CCn1c(Sc2ccc(N)cc2C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is DTEILTYNFSIYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-5-4-7(13)6-8(9)10(17)19-2/h4-6H,3,13H2,1-2H3,(H,14,18).
What are the key properties of methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 294.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 62883964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).