ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate

C22H23ClN4O3S — CID 126216056

IUPACethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)ccc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-3-27-19(12-15-8-6-5-7-9-15)25-26-22(27)31-14-20(28)24-16-10-11-18(23)17(13-16)21(29)30-4-2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28)
InChIKeyHVMLZJIAUZYMLW-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.45
Rot. Bonds9

About ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126216056) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
PubChem CID126216056
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Nameethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)ccc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-3-27-19(12-15-8-6-5-7-9-15)25-26-22(27)31-14-20(28)24-16-10-11-18(23)17(13-16)21(29)30-4-2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28)
InChIKeyHVMLZJIAUZYMLW-UHFFFAOYSA-N
XLogP4.45
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1315927
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17254896
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 112777015
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7681766
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1319265
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5225950
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 31225499
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1021262

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate (CID 126216056) is ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate?
The InChIKey is HVMLZJIAUZYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-3-27-19(12-15-8-6-5-7-9-15)25-26-22(27)31-14-20(28)24-16-10-11-18(23)17(13-16)21(29)30-4-2/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 458.97 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126216056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).