methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate

C12H12N4O3S — CID 877813

IUPACmethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H12N4O3S/c1-19-11(18)8-4-2-3-5-9(8)15-10(17)6-20-12-13-7-14-16-12/h2-5,7H,6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyMRYHYHRSJQIPFM-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.32
Rot. Bonds5

About methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate

methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 877813) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
PubChem CID877813
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Namemethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H12N4O3S/c1-19-11(18)8-4-2-3-5-9(8)15-10(17)6-20-12-13-7-14-16-12/h2-5,7H,6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyMRYHYHRSJQIPFM-UHFFFAOYSA-N
XLogP1.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (CID 877813) is methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is MRYHYHRSJQIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-19-11(18)8-4-2-3-5-9(8)15-10(17)6-20-12-13-7-14-16-12/h2-5,7H,6H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 292.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 877813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).