1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

C12H19N3O2 — CID 142474570

IUPAC1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCC(=O)COC1CCCCCc2nnn(C)c21
InChIInChI=1S/C12H19N3O2/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10/h11H,3-8H2,1-2H3
InChIKeyDELGLIINVONYKN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.58
Rot. Bonds3

About 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (PubChem CID 142474570) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
PubChem CID142474570
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCC(=O)COC1CCCCCc2nnn(C)c21
InChIInChI=1S/C12H19N3O2/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10/h11H,3-8H2,1-2H3
InChIKeyDELGLIINVONYKN-UHFFFAOYSA-N
XLogP1.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one 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-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The IUPAC name of 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (CID 142474570) is 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is CC(=O)COC1CCCCCc2nnn(C)c21.
What is the InChIKey of 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The InChIKey is DELGLIINVONYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(16)8-17-11-7-5-3-4-6-10-12(11)15(2)14-13-10/h11H,3-8H2,1-2H3.
What are the key properties of 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is sourced from PubChem (CID 142474570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).