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

C22H23N4O4S- — CID 22306785

IUPAC3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3C)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-15-8-10-16(11-9-15)30-12-19-24-25-22(26(19)3)31-13-20(27)23-18-7-5-6-17(14(18)2)21(28)29/h5-11H,4,12-13H2,1-3H3,(H,23,27)(H,28,29)/p-1
InChIKeyYQMPSFWXOMUUHC-UHFFFAOYSA-M
MW439.52 g/mol
LogP2.36
Rot. Bonds9

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

3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate (PubChem CID 22306785) has the molecular formula C22H23N4O4S- and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Name3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate
PubChem CID22306785
Molecular FormulaC22H23N4O4S-
Molecular Weight439.52 g/mol
Exact Mass439.14
IUPAC Name3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3C)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-15-8-10-16(11-9-15)30-12-19-24-25-22(26(19)3)31-13-20(27)23-18-7-5-6-17(14(18)2)21(28)29/h5-11H,4,12-13H2,1-3H3,(H,23,27)(H,28,29)/p-1
InChIKeyYQMPSFWXOMUUHC-UHFFFAOYSA-M
XLogP2.36
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17305026
ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163703
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19632122
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 17305168
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126355303
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19632633
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126339069
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19632129
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate?
The IUPAC name of 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate (CID 22306785) is 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate?
The canonical SMILES for 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate is CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3C)n2C)cc1.
What is the InChIKey of 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate?
The InChIKey is YQMPSFWXOMUUHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N4O4S/c1-4-15-8-10-16(11-9-15)30-12-19-24-25-22(26(19)3)31-13-20(27)23-18-7-5-6-17(14(18)2)21(28)29/h5-11H,4,12-13H2,1-3H3,(H,23,27)(H,28,29)/p-1.
What are the key properties of 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate?
3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate has a molecular weight of 439.52 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 22306785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).