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

C21H22N4O3S — CID 1206622

IUPACmethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyXVYXYBDZHBRSDJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.79
Rot. Bonds7

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

methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1206622) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1206622
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyXVYXYBDZHBRSDJ-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1206622) is methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XVYXYBDZHBRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1206622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).