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

C21H22N4O3S — CID 9381597

IUPACN-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide
SMILESCCn1c(SCC(=O)c2ccc(O)c(NC(C)=O)c2)nnc1-c1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-25-20(16-8-6-5-7-13(16)2)23-24-21(25)29-12-19(28)15-9-10-18(27)17(11-15)22-14(3)26/h5-11,27H,4,12H2,1-3H3,(H,22,26)
InChIKeyKZTHHMJUOPNNCW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.91
Rot. Bonds7

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

N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide (PubChem CID 9381597) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide
PubChem CID9381597
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide
SMILESCCn1c(SCC(=O)c2ccc(O)c(NC(C)=O)c2)nnc1-c1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-25-20(16-8-6-5-7-13(16)2)23-24-21(25)29-12-19(28)15-9-10-18(27)17(11-15)22-14(3)26/h5-11,27H,4,12H2,1-3H3,(H,22,26)
InChIKeyKZTHHMJUOPNNCW-UHFFFAOYSA-N
XLogP3.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308
N-[5-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxyphenyl]acetamide
CID 9473869
methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3437141
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
1-(3,4-dihydroxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 71905403
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7321086
N,N-diethyl-4-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 26899564
N-[2-hydroxy-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]phenyl]acetamide
CID 17411757

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide?
The IUPAC name of N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide (CID 9381597) is N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide?
The canonical SMILES for N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide is CCn1c(SCC(=O)c2ccc(O)c(NC(C)=O)c2)nnc1-c1ccccc1C.
What is the InChIKey of N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide?
The InChIKey is KZTHHMJUOPNNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-25-20(16-8-6-5-7-13(16)2)23-24-21(25)29-12-19(28)15-9-10-18(27)17(11-15)22-14(3)26/h5-11,27H,4,12H2,1-3H3,(H,22,26).
What are the key properties of N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide?
N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 9381597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).