7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H24N8OS — CID 78810182

IUPAC7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2nc3nccc(C)n3n2)n1CC(C)C
InChIInChI=1S/C17H24N8OS/c1-11(2)10-24-13(21-22-17(24)27-4)6-5-8-18-15(26)14-20-16-19-9-7-12(3)25(16)23-14/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,26)
InChIKeyCHSYTMXAYQFDCU-UHFFFAOYSA-N
MW388.50 g/mol
LogP1.76
Rot. Bonds8

About 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 78810182) has the molecular formula C17H24N8OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID78810182
Molecular FormulaC17H24N8OS
Molecular Weight388.50 g/mol
Exact Mass388.18
IUPAC Name7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2nc3nccc(C)n3n2)n1CC(C)C
InChIInChI=1S/C17H24N8OS/c1-11(2)10-24-13(21-22-17(24)27-4)6-5-8-18-15(26)14-20-16-19-9-7-12(3)25(16)23-14/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,26)
InChIKeyCHSYTMXAYQFDCU-UHFFFAOYSA-N
XLogP1.76
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900721
1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
CID 78810279

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 78810182) is 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CSc1nnc(CCCNC(=O)c2nc3nccc(C)n3n2)n1CC(C)C.
What is the InChIKey of 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CHSYTMXAYQFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8OS/c1-11(2)10-24-13(21-22-17(24)27-4)6-5-8-18-15(26)14-20-16-19-9-7-12(3)25(16)23-14/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,26).
What are the key properties of 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 78810182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).