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

C21H21ClN4O3S — CID 3437141

IUPACmethyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccccc1C
InChIInChI=1S/C21H21ClN4O3S/c1-4-26-19(15-8-6-5-7-13(15)2)24-25-21(26)30-12-18(27)23-17-11-14(20(28)29-3)9-10-16(17)22/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyTZGLCDJDTSLYJJ-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.44
Rot. Bonds7

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

methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3437141) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3437141
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Namemethyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccccc1C
InChIInChI=1S/C21H21ClN4O3S/c1-4-26-19(15-8-6-5-7-13(15)2)24-25-21(26)30-12-18(27)23-17-11-14(20(28)29-3)9-10-16(17)22/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyTZGLCDJDTSLYJJ-UHFFFAOYSA-N
XLogP4.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5244925
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
methyl 2-[[2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4989032
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2048319
N-(3-chlorophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8760800
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907
methyl 4-chloro-3-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4554920
methyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 137058436
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3575692
ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4237847

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3437141) is methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccccc1C.
What is the InChIKey of methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is TZGLCDJDTSLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-4-26-19(15-8-6-5-7-13(15)2)24-25-21(26)30-12-18(27)23-17-11-14(20(28)29-3)9-10-16(17)22/h5-11H,4,12H2,1-3H3,(H,23,27).
What are the key properties of methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 444.94 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3437141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).