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

C17H18N6OS — CID 7579785

IUPAC2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c1
InChIInChI=1S/C17H18N6OS/c1-11-7-12(2)9-13(8-11)20-15(24)10-25-17-22-21-16(23(17)18)14-5-3-4-6-19-14/h3-9H,10,18H2,1-2H3,(H,20,24)
InChIKeyXDJGQIHTVBSNJQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.40
Rot. Bonds5

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

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 7579785) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID7579785
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c1
InChIInChI=1S/C17H18N6OS/c1-11-7-12(2)9-13(8-11)20-15(24)10-25-17-22-21-16(23(17)18)14-5-3-4-6-19-14/h3-9H,10,18H2,1-2H3,(H,20,24)
InChIKeyXDJGQIHTVBSNJQ-UHFFFAOYSA-N
XLogP2.40
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7579800
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 134028629
N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
2-[(4-tert-butyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 71005920
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2963452
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
CID 45145171
2-[[5-(2-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457386
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
N-(4-ethylphenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7579940
2-[[4-(3,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 1456320

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 7579785) is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c1.
What is the InChIKey of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is XDJGQIHTVBSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-11-7-12(2)9-13(8-11)20-15(24)10-25-17-22-21-16(23(17)18)14-5-3-4-6-19-14/h3-9H,10,18H2,1-2H3,(H,20,24).
What are the key properties of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 7579785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).