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

C12H14N4O3S — CID 115935974

IUPACmethyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCn1c(Sc2c(N)cccc2C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-7(10(17)19-2)5-4-6-8(9)13/h4-6H,3,13H2,1-2H3,(H,14,18)
InChIKeyVXQSXPJBHFZZKK-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.11
Rot. Bonds4

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

methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 115935974) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID115935974
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCn1c(Sc2c(N)cccc2C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-7(10(17)19-2)5-4-6-8(9)13/h4-6H,3,13H2,1-2H3,(H,14,18)
InChIKeyVXQSXPJBHFZZKK-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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Related Compounds

methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 5-amino-1-ethyl-2-oxoquinoline-3-carboxylate
CID 142731581
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
CID 82989406
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023
ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 115935974) is methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is CCn1c(Sc2c(N)cccc2C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is VXQSXPJBHFZZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-16-11(18)14-15-12(16)20-9-7(10(17)19-2)5-4-6-8(9)13/h4-6H,3,13H2,1-2H3,(H,14,18).
What are the key properties of methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 3-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 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 115935974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).