N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

C17H20N6OS — CID 55665242

IUPACN-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2c(C)n1
InChIInChI=1S/C17H20N6OS/c1-11-9-15-20-21-17(23(15)12(2)18-11)25-10-16(24)19-13-5-7-14(8-6-13)22(3)4/h5-9H,10H2,1-4H3,(H,19,24)
InChIKeyKNEZFZNHJHMJTB-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.54
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 55665242) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID55665242
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2c(C)n1
InChIInChI=1S/C17H20N6OS/c1-11-9-15-20-21-17(23(15)12(2)18-11)25-10-16(24)19-13-5-7-14(8-6-13)22(3)4/h5-9H,10H2,1-4H3,(H,19,24)
InChIKeyKNEZFZNHJHMJTB-UHFFFAOYSA-N
XLogP2.54
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665246
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665075
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55868561
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 51258408
N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 8752896
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 39757702
2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3218872
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1455250
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 4181210
N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081731

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (CID 55665242) is N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2c(C)n1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is KNEZFZNHJHMJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-11-9-15-20-21-17(23(15)12(2)18-11)25-10-16(24)19-13-5-7-14(8-6-13)22(3)4/h5-9H,10H2,1-4H3,(H,19,24).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 356.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55665242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).