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

C12H12N4O3S — CID 2238286

IUPACmethyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C12H12N4O3S/c1-19-11(18)8-3-2-4-9(5-8)15-10(17)6-20-12-13-7-14-16-12/h2-5,7H,6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyGGLBDHZEAFGWRL-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.32
Rot. Bonds5

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

methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 2238286) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
PubChem CID2238286
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Namemethyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C12H12N4O3S/c1-19-11(18)8-3-2-4-9(5-8)15-10(17)6-20-12-13-7-14-16-12/h2-5,7H,6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyGGLBDHZEAFGWRL-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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Related Compounds

N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(3-iodophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2952564
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 7784954
N-(3-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706804
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 974993
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (CID 2238286) is methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1.
What is the InChIKey of methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is GGLBDHZEAFGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-19-11(18)8-3-2-4-9(5-8)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 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
methyl 3-[[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 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 2238286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).