2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

C19H20N4O2S — CID 2995778

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1O
InChIInChI=1S/C19H20N4O2S/c1-2-23-17(12-14-8-4-3-5-9-14)21-22-19(23)26-13-18(25)20-15-10-6-7-11-16(15)24/h3-11,24H,2,12-13H2,1H3,(H,20,25)
InChIKeyYBDAHUVPKDQSLY-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.33
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 2995778) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
PubChem CID2995778
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1O
InChIInChI=1S/C19H20N4O2S/c1-2-23-17(12-14-8-4-3-5-9-14)21-22-19(23)26-13-18(25)20-15-10-6-7-11-16(15)24/h3-11,24H,2,12-13H2,1H3,(H,20,25)
InChIKeyYBDAHUVPKDQSLY-UHFFFAOYSA-N
XLogP3.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
N-(3,5-Dimethyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651121
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 661380
N-(2-ethylphenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1115038
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1116653
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 1151543
2-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1252753
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 1295953

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 2995778) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1O.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The InChIKey is YBDAHUVPKDQSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-23-17(12-14-8-4-3-5-9-14)21-22-19(23)26-13-18(25)20-15-10-6-7-11-16(15)24/h3-11,24H,2,12-13H2,1H3,(H,20,25).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 2995778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).