2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

C28H31N5OS — CID 55360777

IUPAC2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C28H31N5OS/c1-5-23-10-12-24(13-11-23)17-32(18-25-7-6-14-29-16-25)27(34)19-35-28-31-30-22(4)33(28)26-15-20(2)8-9-21(26)3/h6-16H,5,17-19H2,1-4H3
InChIKeyYVEFYXJLGYMKAE-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.47
Rot. Bonds9

About 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 55360777) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID55360777
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(CN(Cc2cccnc2)C(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C28H31N5OS/c1-5-23-10-12-24(13-11-23)17-32(18-25-7-6-14-29-16-25)27(34)19-35-28-31-30-22(4)33(28)26-15-20(2)8-9-21(26)3/h6-16H,5,17-19H2,1-4H3
InChIKeyYVEFYXJLGYMKAE-UHFFFAOYSA-N
XLogP5.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854674
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 112762229
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55636495
N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214558
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 78844371
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 138038396
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 2462758
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7257217
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55983232
N-benzyl-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide
CID 78854657
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8692883

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 55360777) is 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is CCc1ccc(CN(Cc2cccnc2)C(=O)CSc2nnc(C)n2-c2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is YVEFYXJLGYMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-5-23-10-12-24(13-11-23)17-32(18-25-7-6-14-29-16-25)27(34)19-35-28-31-30-22(4)33(28)26-15-20(2)8-9-21(26)3/h6-16H,5,17-19H2,1-4H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 485.66 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 55360777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).