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

C11H11N3O2S — CID 138109724

IUPACmethyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1nncn1C
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9-6-4-3-5-8(9)10(15)16-2/h3-7H,1-2H3
InChIKeyALLBEOPDEUQKAQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.75
Rot. Bonds3

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

methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 138109724) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID138109724
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1nncn1C
InChIInChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9-6-4-3-5-8(9)10(15)16-2/h3-7H,1-2H3
InChIKeyALLBEOPDEUQKAQ-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24588497
methyl 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61307726
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 63812777
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-ol
CID 112680054
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
(1R)-1-[2-methoxy-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113389119
methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate
CID 1486790
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 138109724) is methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is COC(=O)c1ccccc1Sc1nncn1C.
What is the InChIKey of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is ALLBEOPDEUQKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-7-12-13-11(14)17-9-6-4-3-5-8(9)10(15)16-2/h3-7H,1-2H3.
What are the key properties of methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 249.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 138109724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).