propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H24N4O4S — CID 3561027

IUPACpropyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C22H24N4O4S/c1-3-11-30-21(28)16-5-4-6-17(13-16)23-20(27)14-31-22-24-19(25-26-22)12-15-7-9-18(29-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyILYUOHKBZDPAIL-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.70
Rot. Bonds10

About propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3561027) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3561027
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namepropyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C22H24N4O4S/c1-3-11-30-21(28)16-5-4-6-17(13-16)23-20(27)14-31-22-24-19(25-26-22)12-15-7-9-18(29-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyILYUOHKBZDPAIL-UHFFFAOYSA-N
XLogP3.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
propyl 3-[[2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21378726
N-(3,5-dichlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3530182
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355
3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2048851
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3611645
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235
N-(3-methoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16612763
N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3561027) is propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c(Cc3ccc(OC)cc3)n2)c1.
What is the InChIKey of propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ILYUOHKBZDPAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-11-30-21(28)16-5-4-6-17(13-16)23-20(27)14-31-22-24-19(25-26-22)12-15-7-9-18(29-2)10-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 440.53 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3561027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).