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

C20H23N5O3S — CID 7267638

IUPACethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1-n1cccc1
InChIInChI=1S/C20H23N5O3S/c1-3-7-17-22-23-20(25(17)24-12-5-6-13-24)29-14-18(26)21-16-10-8-15(9-11-16)19(27)28-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,26)
InChIKeyBBBJSUKLQITQJO-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.25
Rot. Bonds9

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

ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7267638) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7267638
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1-n1cccc1
InChIInChI=1S/C20H23N5O3S/c1-3-7-17-22-23-20(25(17)24-12-5-6-13-24)29-14-18(26)21-16-10-8-15(9-11-16)19(27)28-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,26)
InChIKeyBBBJSUKLQITQJO-UHFFFAOYSA-N
XLogP3.25
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 4-({5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755953
methyl 4-({5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755954
ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
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 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Methyl 4-[2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 662998
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
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7267638) is ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n1-n1cccc1.
What is the InChIKey of ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BBBJSUKLQITQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-7-17-22-23-20(25(17)24-12-5-6-13-24)29-14-18(26)21-16-10-8-15(9-11-16)19(27)28-4-2/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).