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

C21H22N4O6S — CID 3177875

IUPAC2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)nnc1-c1ccc(O)cc1
InChIInChI=1S/C21H22N4O6S/c1-4-25-19(12-5-7-13(26)8-6-12)23-24-21(25)32-11-18(27)22-15-10-17(31-3)16(30-2)9-14(15)20(28)29/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyHYUQQHXEMDPBMO-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.12
Rot. Bonds9

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

2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 3177875) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID3177875
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)nnc1-c1ccc(O)cc1
InChIInChI=1S/C21H22N4O6S/c1-4-25-19(12-5-7-13(26)8-6-12)23-24-21(25)32-11-18(27)22-15-10-17(31-3)16(30-2)9-14(15)20(28)29/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,28,29)
InChIKeyHYUQQHXEMDPBMO-UHFFFAOYSA-N
XLogP3.12
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1207206
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727977
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24567551
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112770546
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 112770562
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 71006671
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143125
N-(2-chloro-3-pyridinyl)-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731057
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135635829
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dimethoxybenzohydrazide
CID 41091013
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (CID 3177875) is 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)nnc1-c1ccc(O)cc1.
What is the InChIKey of 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is HYUQQHXEMDPBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-4-25-19(12-5-7-13(26)8-6-12)23-24-21(25)32-11-18(27)22-15-10-17(31-3)16(30-2)9-14(15)20(28)29/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,28,29).
What are the key properties of 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 458.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 3177875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).