3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole

C16H20N4O — CID 154880089

IUPAC3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(OCC3CN3C3CCC3)cc2)n1
InChIInChI=1S/C16H20N4O/c1-19-11-17-16(18-19)12-5-7-15(8-6-12)21-10-14-9-20(14)13-3-2-4-13/h5-8,11,13-14H,2-4,9-10H2,1H3
InChIKeyPBQKNJUDXXZAQV-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole

3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole (PubChem CID 154880089) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole
PubChem CID154880089
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(-c2ccc(OCC3CN3C3CCC3)cc2)n1
InChIInChI=1S/C16H20N4O/c1-19-11-17-16(18-19)12-5-7-15(8-6-12)21-10-14-9-20(14)13-3-2-4-13/h5-8,11,13-14H,2-4,9-10H2,1H3
InChIKeyPBQKNJUDXXZAQV-UHFFFAOYSA-N
XLogP2.10
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-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

Related Compounds

5-[(1-cyclobutylaziridin-2-yl)methoxy]-2-methoxybenzonitrile
CID 154879795
3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]-3-methylphenyl]pyridine
CID 154879820
[3-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 154880038
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 126793079
N-cyclopropyl-N-(2-hydroxyethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021729
3-[3-[[(2R,3R)-2,3-dimethylcyclopropyl]methoxy]phenyl]-1-methyl-1,2,4-triazole
CID 167983659
3-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 154880816
N-(2-cyclopropyl-2-hydroxyethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021591
(4-chlorophenyl)-[4-[(1-cyclopentylpyrrolidin-2-yl)methoxy]phenyl]methanone
CID 151731311
(4-bromophenyl)-[4-[(1-cycloheptylpyrrolidin-2-yl)methoxy]phenyl]methanone
CID 151788965
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
6-[4-[(1-cyclopentylpiperidin-4-yl)methoxy]phenyl]-2-methylpyridazin-3-one
CID 59651975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole (CID 154880089) is 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole is Cn1cnc(-c2ccc(OCC3CN3C3CCC3)cc2)n1.
What is the InChIKey of 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole?
The InChIKey is PBQKNJUDXXZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19-11-17-16(18-19)12-5-7-15(8-6-12)21-10-14-9-20(14)13-3-2-4-13/h5-8,11,13-14H,2-4,9-10H2,1H3.
What are the key properties of 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole?
3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole has a molecular weight of 284.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyclobutylaziridin-2-yl)methoxy]phenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 154880089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).