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

C11H12N4O2S — CID 104603581

IUPACmethyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cccc(Sc2ncnn2C)c1N
InChIInChI=1S/C11H12N4O2S/c1-15-11(13-6-14-15)18-8-5-3-4-7(9(8)12)10(16)17-2/h3-6H,12H2,1-2H3
InChIKeyHRXFAVVCMDYXHM-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.34
Rot. Bonds3

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

methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 104603581) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID104603581
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cccc(Sc2ncnn2C)c1N
InChIInChI=1S/C11H12N4O2S/c1-15-11(13-6-14-15)18-8-5-3-4-7(9(8)12)10(16)17-2/h3-6H,12H2,1-2H3
InChIKeyHRXFAVVCMDYXHM-UHFFFAOYSA-N
XLogP1.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.34
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

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methyl 2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 104825835
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
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methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
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methyl 2-amino-3-cyclopentylsulfanylbenzoate
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methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
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1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431758

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 104603581) is methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is COC(=O)c1cccc(Sc2ncnn2C)c1N.
What is the InChIKey of methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is HRXFAVVCMDYXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-11(13-6-14-15)18-8-5-3-4-7(9(8)12)10(16)17-2/h3-6H,12H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 104603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).