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

C23H26N4O4S — CID 2977034

IUPAC2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H26N4O4S/c1-15(24-21(29)13-16-5-9-18(30-3)10-6-16)22-25-26-23(27(22)2)32-14-20(28)17-7-11-19(31-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyDBZWHRWTJOUJRV-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.23
Rot. Bonds10

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

2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 2977034) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID2977034
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H26N4O4S/c1-15(24-21(29)13-16-5-9-18(30-3)10-6-16)22-25-26-23(27(22)2)32-14-20(28)17-7-11-19(31-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyDBZWHRWTJOUJRV-UHFFFAOYSA-N
XLogP3.23
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 45247184
Triazole 1d
CID 121237837
Triazole 1e
CID 121237838
Triazole 1b
CID 121237835
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457141
Triazole 1f
CID 121237839
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 2977034) is 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is DBZWHRWTJOUJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15(24-21(29)13-16-5-9-18(30-3)10-6-16)22-25-26-23(27(22)2)32-14-20(28)17-7-11-19(31-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,29).
What are the key properties of 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 2977034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).