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

C21H23N5O3S — CID 62705491

IUPACmethyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23N5O3S/c1-3-26-18(13-22-16-7-5-4-6-8-16)24-25-21(26)30-14-19(27)23-17-11-9-15(10-12-17)20(28)29-2/h4-12,22H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyWSHWKOZXXYBYCF-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.43
Rot. Bonds9

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

methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 62705491) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID62705491
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Namemethyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23N5O3S/c1-3-26-18(13-22-16-7-5-4-6-8-16)24-25-21(26)30-14-19(27)23-17-11-9-15(10-12-17)20(28)29-2/h4-12,22H,3,13-14H2,1-2H3,(H,23,27)
InChIKeyWSHWKOZXXYBYCF-UHFFFAOYSA-N
XLogP3.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
Methyl 3-chloro-4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073595
Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 660444
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 62705491) is methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WSHWKOZXXYBYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-26-18(13-22-16-7-5-4-6-8-16)24-25-21(26)30-14-19(27)23-17-11-9-15(10-12-17)20(28)29-2/h4-12,22H,3,13-14H2,1-2H3,(H,23,27).
What are the key properties of methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 62705491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).