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

C23H22N6OS — CID 78844371

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(Cc2ccncc2)Cc2cccnc2)cc1
InChIInChI=1S/C23H22N6OS/c1-18-4-6-21(7-5-18)29-17-26-27-23(29)31-16-22(30)28(14-19-8-11-24-12-9-19)15-20-3-2-10-25-13-20/h2-13,17H,14-16H2,1H3
InChIKeyMAMVAPLYZXICEK-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.69
Rot. Bonds8

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

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 78844371) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID78844371
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(Cc2ccncc2)Cc2cccnc2)cc1
InChIInChI=1S/C23H22N6OS/c1-18-4-6-21(7-5-18)29-17-26-27-23(29)31-16-22(30)28(14-19-8-11-24-12-9-19)15-20-3-2-10-25-13-20/h2-13,17H,14-16H2,1H3
InChIKeyMAMVAPLYZXICEK-UHFFFAOYSA-N
XLogP3.69
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55983232
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
N-cyclopropyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 37483335
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-(5-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 56789486
N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine
CID 141219937
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 112820398
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide
CID 78803544
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide (CID 78844371) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)N(Cc2ccncc2)Cc2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is MAMVAPLYZXICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-18-4-6-21(7-5-18)29-17-26-27-23(29)31-16-22(30)28(14-19-8-11-24-12-9-19)15-20-3-2-10-25-13-20/h2-13,17H,14-16H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 430.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 78844371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).