4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C18H25N3O — CID 139483336

IUPAC4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCOCc1ccc(CC2CCCCCc3c2nnn3C)cc1
InChIInChI=1S/C18H25N3O/c1-21-17-7-5-3-4-6-16(18(17)19-20-21)12-14-8-10-15(11-9-14)13-22-2/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyAUPMXDKPRMZCLV-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.40
Rot. Bonds4

About 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 139483336) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID139483336
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCOCc1ccc(CC2CCCCCc3c2nnn3C)cc1
InChIInChI=1S/C18H25N3O/c1-21-17-7-5-3-4-6-16(18(17)19-20-21)12-14-8-10-15(11-9-14)13-22-2/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyAUPMXDKPRMZCLV-UHFFFAOYSA-N
XLogP3.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole 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 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 139483336) is 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is COCc1ccc(CC2CCCCCc3c2nnn3C)cc1.
What is the InChIKey of 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is AUPMXDKPRMZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-21-17-7-5-3-4-6-16(18(17)19-20-21)12-14-8-10-15(11-9-14)13-22-2/h8-11,16H,3-7,12-13H2,1-2H3.
What are the key properties of 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 299.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 139483336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).