N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21N5O3S — CID 3395567

IUPACN-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1cnnc1SC(C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13(19(27)23-16-10-8-15(9-11-16)22-14(2)26)29-20-24-21-12-25(20)17-6-4-5-7-18(17)28-3/h4-13H,1-3H3,(H,22,26)(H,23,27)
InChIKeyNLVOBLQSSBGDLE-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.35
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3395567) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3395567
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1cnnc1SC(C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13(19(27)23-16-10-8-15(9-11-16)22-14(2)26)29-20-24-21-12-25(20)17-6-4-5-7-18(17)28-3/h4-13H,1-3H3,(H,22,26)(H,23,27)
InChIKeyNLVOBLQSSBGDLE-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-Fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1078050
N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 796220
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1383750
2-[[4-(2-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2116064
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
N-(2-Methoxy-phenyl)-6-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 644453
N-(2-methoxy-5-methylphenyl)-2-[[1-(phenylmethyl)-5-tetrazolyl]thio]acetamide
CID 644948
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3395567) is N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-n1cnnc1SC(C)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NLVOBLQSSBGDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13(19(27)23-16-10-8-15(9-11-16)22-14(2)26)29-20-24-21-12-25(20)17-6-4-5-7-18(17)28-3/h4-13H,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 411.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3395567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).