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

C11H12N4O2S — CID 61346510

IUPACmethyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cc(Sc2n[nH]c(C)n2)ccc1N
InChIInChI=1S/C11H12N4O2S/c1-6-13-11(15-14-6)18-7-3-4-9(12)8(5-7)10(16)17-2/h3-5H,12H2,1-2H3,(H,13,14,15)
InChIKeyYCYRDAVKYPJSNC-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.63
Rot. Bonds3

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

methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 61346510) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID61346510
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCOC(=O)c1cc(Sc2n[nH]c(C)n2)ccc1N
InChIInChI=1S/C11H12N4O2S/c1-6-13-11(15-14-6)18-7-3-4-9(12)8(5-7)10(16)17-2/h3-5H,12H2,1-2H3,(H,13,14,15)
InChIKeyYCYRDAVKYPJSNC-UHFFFAOYSA-N
XLogP1.63
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 61346510) is methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is COC(=O)c1cc(Sc2n[nH]c(C)n2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is YCYRDAVKYPJSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-13-11(15-14-6)18-7-3-4-9(12)8(5-7)10(16)17-2/h3-5H,12H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 61346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).