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

C21H24N4O3S — CID 1079677

IUPAC2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-25-19(13-28-18-10-8-17(27-3)9-11-18)23-24-21(25)29-14-20(26)22-16-7-5-6-15(2)12-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyNAMWIXVLKFRFDD-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.92
Rot. Bonds9

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

2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 1079677) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID1079677
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-25-19(13-28-18-10-8-17(27-3)9-11-18)23-24-21(25)29-14-20(26)22-16-7-5-6-15(2)12-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyNAMWIXVLKFRFDD-UHFFFAOYSA-N
XLogP3.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17305118
N-[[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126171980
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633368
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17304604
N-(4-bromo-3-methylphenyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3370239
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1172583
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1303668

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 1079677) is 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is NAMWIXVLKFRFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-25-19(13-28-18-10-8-17(27-3)9-11-18)23-24-21(25)29-14-20(26)22-16-7-5-6-15(2)12-16/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).