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

C12H13FN4O2S — CID 63424312

IUPACmethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N
InChIInChI=1S/C12H13FN4O2S/c1-6-15-16-12(17(6)2)20-10-4-7(11(18)19-3)9(14)5-8(10)13/h4-5H,14H2,1-3H3
InChIKeyCTGDPATZEVMDTE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.78
Rot. Bonds3

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

methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate (PubChem CID 63424312) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
PubChem CID63424312
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Namemethyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N
InChIInChI=1S/C12H13FN4O2S/c1-6-15-16-12(17(6)2)20-10-4-7(11(18)19-3)9(14)5-8(10)13/h4-5H,14H2,1-3H3
InChIKeyCTGDPATZEVMDTE-UHFFFAOYSA-N
XLogP1.78
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2533261
Ethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2533264
2-Amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
CID 55198841
(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate
CID 61238077
Methyl 2-amino-5-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-fluorobenzoate
CID 61992373
Methyl 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzoate
CID 61992559
Methyl 2-amino-4-fluoro-5-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 61992750
2-amino-4-fluoro-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 61992757
methyl 2-amino-4-fluoro-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61992759
Ethyl 2-amino-4-fluoro-5-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 61992943
ethyl 2-amino-4-fluoro-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61992952
methyl 2-amino-4-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
CID 61993327

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate (CID 63424312) is methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate is COC(=O)c1cc(Sc2nnc(C)n2C)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
The InChIKey is CTGDPATZEVMDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-6-15-16-12(17(6)2)20-10-4-7(11(18)19-3)9(14)5-8(10)13/h4-5H,14H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate?
methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate has a molecular weight of 296.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoate is sourced from PubChem (CID 63424312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).