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

C16H20N4O3S — CID 750826

IUPACmethyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1
InChIInChI=1S/C16H20N4O3S/c1-10(2)8-13-18-16(20-19-13)24-9-14(21)17-12-7-5-4-6-11(12)15(22)23-3/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyATVWMUGZQLFLCN-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.52
Rot. Bonds7

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

methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 750826) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID750826
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1
InChIInChI=1S/C16H20N4O3S/c1-10(2)8-13-18-16(20-19-13)24-9-14(21)17-12-7-5-4-6-11(12)15(22)23-3/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyATVWMUGZQLFLCN-UHFFFAOYSA-N
XLogP2.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
methyl 2-({[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2168969
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 877813
3-[2-(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 651705
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 654848
methyl 2-({[(1-allyl-1H-tetrazol-5-yl)thio]acetyl}amino)benzoate
CID 973400
Methyl 2-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 750826) is methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1.
What is the InChIKey of methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ATVWMUGZQLFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(2)8-13-18-16(20-19-13)24-9-14(21)17-12-7-5-4-6-11(12)15(22)23-3/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 348.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 750826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).