1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole

C13H16N4O — CID 51039543

IUPAC1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(CN2CC2Cn2cncn2)cc1
InChIInChI=1S/C13H16N4O/c1-18-13-4-2-11(3-5-13)6-16-7-12(16)8-17-10-14-9-15-17/h2-5,9-10,12H,6-8H2,1H3
InChIKeyOQGGQMGPBJBQMK-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.17
Rot. Bonds5

About 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole

1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole (PubChem CID 51039543) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole
PubChem CID51039543
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole
SMILESCOc1ccc(CN2CC2Cn2cncn2)cc1
InChIInChI=1S/C13H16N4O/c1-18-13-4-2-11(3-5-13)6-16-7-12(16)8-17-10-14-9-15-17/h2-5,9-10,12H,6-8H2,1H3
InChIKeyOQGGQMGPBJBQMK-UHFFFAOYSA-N
XLogP1.17
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-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 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole (CID 51039543) is 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole is COc1ccc(CN2CC2Cn2cncn2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is OQGGQMGPBJBQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-18-13-4-2-11(3-5-13)6-16-7-12(16)8-17-10-14-9-15-17/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole?
1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 244.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 51039543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).