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

C26H27N5OS — CID 55983232

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1C
InChIInChI=1S/C26H27N5OS/c1-19-10-11-24(13-21(19)3)31-18-28-29-26(31)33-17-25(32)30(15-22-8-6-12-27-14-22)16-23-9-5-4-7-20(23)2/h4-14,18H,15-17H2,1-3H3
InChIKeyZKODKVJODBNUCZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.91
Rot. Bonds8

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

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 55983232) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID55983232
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1C
InChIInChI=1S/C26H27N5OS/c1-19-10-11-24(13-21(19)3)31-18-28-29-26(31)33-17-25(32)30(15-22-8-6-12-27-14-22)16-23-9-5-4-7-20(23)2/h4-14,18H,15-17H2,1-3H3
InChIKeyZKODKVJODBNUCZ-UHFFFAOYSA-N
XLogP4.91
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 78844371
2-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 31979824
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78855170
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51327794
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 2462758
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
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 55632002
N-[(2-methylphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 55983609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 55983232) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)N(Cc2cccnc2)Cc2ccccc2C)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZKODKVJODBNUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-19-10-11-24(13-21(19)3)31-18-28-29-26(31)33-17-25(32)30(15-22-8-6-12-27-14-22)16-23-9-5-4-7-20(23)2/h4-14,18H,15-17H2,1-3H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 55983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).