1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

C19H24N4OS — CID 4821291

IUPAC1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc2n1
InChIInChI=1S/C19H24N4OS/c1-11-3-12(2)23-17(20-11)21-18(22-23)25-10-16(24)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3
InChIKeyFTUSBHYCSMONQO-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.62
Rot. Bonds4

About 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 4821291) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
PubChem CID4821291
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc2n1
InChIInChI=1S/C19H24N4OS/c1-11-3-12(2)23-17(20-11)21-18(22-23)25-10-16(24)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3
InChIKeyFTUSBHYCSMONQO-UHFFFAOYSA-N
XLogP3.62
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 4821291) is 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1cc(C)n2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)nc2n1.
What is the InChIKey of 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The InChIKey is FTUSBHYCSMONQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-11-3-12(2)23-17(20-11)21-18(22-23)25-10-16(24)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 356.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 4821291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).