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

C20H20N4O4S — CID 1151348

IUPACethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)c1
InChIInChI=1S/C20H20N4O4S/c1-3-28-19(27)14-5-4-6-15(11-14)21-17(26)12-29-20-23-22-18(24(20)2)13-7-9-16(25)10-8-13/h4-11,25H,3,12H2,1-2H3,(H,21,26)
InChIKeyHXNDXPXNUOXRPZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.10
Rot. Bonds7

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

ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1151348) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1151348
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)c1
InChIInChI=1S/C20H20N4O4S/c1-3-28-19(27)14-5-4-6-15(11-14)21-17(26)12-29-20-23-22-18(24(20)2)13-7-9-16(25)10-8-13/h4-11,25H,3,12H2,1-2H3,(H,21,26)
InChIKeyHXNDXPXNUOXRPZ-UHFFFAOYSA-N
XLogP3.10
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
ethyl 3-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021856
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
ethyl 3-[[2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1076660
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1151348) is ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)c1.
What is the InChIKey of ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HXNDXPXNUOXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-28-19(27)14-5-4-6-15(11-14)21-17(26)12-29-20-23-22-18(24(20)2)13-7-9-16(25)10-8-13/h4-11,25H,3,12H2,1-2H3,(H,21,26).
What are the key properties of ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).