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

C22H20N6OS — CID 56520111

IUPAC2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C22H20N6OS/c1-16-6-2-3-8-19(16)28-21(17-9-12-23-13-10-17)26-27-22(28)30-15-20(29)25-14-18-7-4-5-11-24-18/h2-13H,14-15H2,1H3,(H,25,29)
InChIKeyAQGDRLGXBRCPEN-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.44
Rot. Bonds7

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

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 56520111) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID56520111
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1ccccc1-n1c(SCC(=O)NCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C22H20N6OS/c1-16-6-2-3-8-19(16)28-21(17-9-12-23-13-10-17)26-27-22(28)30-15-20(29)25-14-18-7-4-5-11-24-18/h2-13H,14-15H2,1H3,(H,25,29)
InChIKeyAQGDRLGXBRCPEN-UHFFFAOYSA-N
XLogP3.44
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35639355
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
N-cyclopropyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2595371
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31633806
N-(2-ethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536336
N-(3-methylbutylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536273
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56520238
N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2340791

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 56520111) is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is Cc1ccccc1-n1c(SCC(=O)NCc2ccccn2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is AQGDRLGXBRCPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-16-6-2-3-8-19(16)28-21(17-9-12-23-13-10-17)26-27-22(28)30-15-20(29)25-14-18-7-4-5-11-24-18/h2-13H,14-15H2,1H3,(H,25,29).
What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 416.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 56520111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).