N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21N5O3S — CID 9362831

IUPACN-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1
InChIInChI=1S/C20H21N5O3S/c1-14(26)16-4-3-5-17(12-16)22-18(27)13-29-20-24-23-19(25(20)10-11-28-2)15-6-8-21-9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeySWOLSKZHUJUURY-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.92
Rot. Bonds9

About N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9362831) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9362831
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1
InChIInChI=1S/C20H21N5O3S/c1-14(26)16-4-3-5-17(12-16)22-18(27)13-29-20-24-23-19(25(20)10-11-28-2)15-6-8-21-9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeySWOLSKZHUJUURY-UHFFFAOYSA-N
XLogP2.92
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35641941
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 9362849
N-(3-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363010
N-(4-cyanophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9362899
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8940104
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170470
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 9362885
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 9362883

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9362831) is N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SWOLSKZHUJUURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14(26)16-4-3-5-17(12-16)22-18(27)13-29-20-24-23-19(25(20)10-11-28-2)15-6-8-21-9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9362831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).