2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C18H20N8 — CID 123541841

IUPAC2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCc1nc(NCc2ccccc2-n2cncn2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C18H20N8/c1-12(2)15-9-21-26-17(15)23-13(3)24-18(26)20-8-14-6-4-5-7-16(14)25-11-19-10-22-25/h4-7,9-12H,8H2,1-3H3,(H,20,23,24)
InChIKeyOBPUYMYOHUIGFF-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.75
Rot. Bonds5

About 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 123541841) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID123541841
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCc1nc(NCc2ccccc2-n2cncn2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C18H20N8/c1-12(2)15-9-21-26-17(15)23-13(3)24-18(26)20-8-14-6-4-5-7-16(14)25-11-19-10-22-25/h4-7,9-12H,8H2,1-3H3,(H,20,23,24)
InChIKeyOBPUYMYOHUIGFF-UHFFFAOYSA-N
XLogP2.75
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 123541841) is 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is Cc1nc(NCc2ccccc2-n2cncn2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is OBPUYMYOHUIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8/c1-12(2)15-9-21-26-17(15)23-13(3)24-18(26)20-8-14-6-4-5-7-16(14)25-11-19-10-22-25/h4-7,9-12H,8H2,1-3H3,(H,20,23,24).
What are the key properties of 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 348.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 123541841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).