N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O2S — CID 29383219

IUPACN-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2C)n1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-4-21-13-10-12-20(3)26(21)28-25(32)18-34-27-30-29-24(31(27)22-14-6-5-7-15-22)17-33-23-16-9-8-11-19(23)2/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyNNYRSQNSPULQFX-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.76
Rot. Bonds9

About N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 29383219) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID29383219
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2C)n1-c1ccccc1
InChIInChI=1S/C27H28N4O2S/c1-4-21-13-10-12-20(3)26(21)28-25(32)18-34-27-30-29-24(31(27)22-14-6-5-7-15-22)17-33-23-16-9-8-11-19(23)2/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyNNYRSQNSPULQFX-UHFFFAOYSA-N
XLogP5.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 37018549
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
N-(2-fluoro-4-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35605936
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407915
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3138427
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154751
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42983890
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2046117

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 29383219) is N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccccc2C)n1-c1ccccc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NNYRSQNSPULQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-21-13-10-12-20(3)26(21)28-25(32)18-34-27-30-29-24(31(27)22-14-6-5-7-15-22)17-33-23-16-9-8-11-19(23)2/h5-16H,4,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29383219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).