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

C27H24FN5O4S — CID 3399628

IUPACethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H24FN5O4S/c1-2-37-26(36)18-11-13-21(14-12-18)30-24(34)17-38-27-32-31-23(33(27)22-9-4-3-5-10-22)16-29-25(35)19-7-6-8-20(28)15-19/h3-15H,2,16-17H2,1H3,(H,29,35)(H,30,34)
InChIKeyUXAADHTWFSGZGH-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.24
Rot. Bonds10

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

ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3399628) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3399628
Molecular FormulaC27H24FN5O4S
Molecular Weight533.59 g/mol
Exact Mass533.15
IUPAC Nameethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H24FN5O4S/c1-2-37-26(36)18-11-13-21(14-12-18)30-24(34)17-38-27-32-31-23(33(27)22-9-4-3-5-10-22)16-29-25(35)19-7-6-8-20(28)15-19/h3-15H,2,16-17H2,1H3,(H,29,35)(H,30,34)
InChIKeyUXAADHTWFSGZGH-UHFFFAOYSA-N
XLogP4.24
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Methyl 3-chloro-4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073595
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
2-{4-[3-butyl-5-(2-methyloxycarbonylbenzylsulfanyl)-4H-1,2,4-triazol-4-ylmethyl]phenylcarbamoyl}benzoic acid
CID 10030665
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
3-[2-(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 651705
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
4-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-benzoic acid ethyl ester
CID 652372
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 654848
ethyl 4-[({[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 667390
Methyl 2-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170099

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3399628) is ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UXAADHTWFSGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-2-37-26(36)18-11-13-21(14-12-18)30-24(34)17-38-27-32-31-23(33(27)22-9-4-3-5-10-22)16-29-25(35)19-7-6-8-20(28)15-19/h3-15H,2,16-17H2,1H3,(H,29,35)(H,30,34).
What are the key properties of ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 533.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3399628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).