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

C21H21N5O4S — CID 1236189

IUPACmethyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C21H21N5O4S/c1-13(27)22-15-8-6-7-14(11-15)19-24-25-21(26(19)2)31-12-18(28)23-17-10-5-4-9-16(17)20(29)30-3/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyYZLXCOKVVZMXKM-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.96
Rot. Bonds7

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

methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1236189) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1236189
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Namemethyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C21H21N5O4S/c1-13(27)22-15-8-6-7-14(11-15)19-24-25-21(26(19)2)31-12-18(28)23-17-10-5-4-9-16(17)20(29)30-3/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyYZLXCOKVVZMXKM-UHFFFAOYSA-N
XLogP2.96
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1236189) is methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C.
What is the InChIKey of methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YZLXCOKVVZMXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13(27)22-15-8-6-7-14(11-15)19-24-25-21(26(19)2)31-12-18(28)23-17-10-5-4-9-16(17)20(29)30-3/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 439.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(3-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1236189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).