ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H19ClN4O4S — CID 4274527

IUPACethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H19ClN4O4S/c1-3-29-19(27)13-6-9-15(21)16(10-13)22-17(26)11-30-20-23-18(24-25-20)12-4-7-14(28-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBDMVIBSSIJVJMT-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.04
Rot. Bonds8

About ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4274527) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4274527
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Nameethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H19ClN4O4S/c1-3-29-19(27)13-6-9-15(21)16(10-13)22-17(26)11-30-20-23-18(24-25-20)12-4-7-14(28-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBDMVIBSSIJVJMT-UHFFFAOYSA-N
XLogP4.04
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896797
propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896489
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
N-(2,4-dimethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7537884
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990656
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5225950
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4274527) is ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)c1.
What is the InChIKey of ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BDMVIBSSIJVJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-3-29-19(27)13-6-9-15(21)16(10-13)22-17(26)11-30-20-23-18(24-25-20)12-4-7-14(28-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 446.92 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4274527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).