7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H24N4OS — CID 135787979

IUPAC7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C23CC4CC(CC(C4)C2)C3)n2nc(-c3cccs3)[nH]c(=O)c12
InChIInChI=1S/C21H24N4OS/c1-2-15-17-19(26)23-18(16-4-3-5-27-16)24-25(17)20(22-15)21-9-12-6-13(10-21)8-14(7-12)11-21/h3-5,12-14H,2,6-11H2,1H3,(H,23,24,26)
InChIKeyHNYMHMTTWABQLN-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.18
Rot. Bonds3

About 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135787979) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135787979
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nc(C23CC4CC(CC(C4)C2)C3)n2nc(-c3cccs3)[nH]c(=O)c12
InChIInChI=1S/C21H24N4OS/c1-2-15-17-19(26)23-18(16-4-3-5-27-16)24-25(17)20(22-15)21-9-12-6-13(10-21)8-14(7-12)11-21/h3-5,12-14H,2,6-11H2,1H3,(H,23,24,26)
InChIKeyHNYMHMTTWABQLN-UHFFFAOYSA-N
XLogP4.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135787979) is 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCc1nc(C23CC4CC(CC(C4)C2)C3)n2nc(-c3cccs3)[nH]c(=O)c12.
What is the InChIKey of 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HNYMHMTTWABQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-15-17-19(26)23-18(16-4-3-5-27-16)24-25(17)20(22-15)21-9-12-6-13(10-21)8-14(7-12)11-21/h3-5,12-14H,2,6-11H2,1H3,(H,23,24,26).
What are the key properties of 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 380.52 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-5-ethyl-2-thiophen-2-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135787979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).