4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole

C9H16ClN3O — CID 112591369

IUPAC4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
SMILESCC(C)(C)OCCn1cc(CCl)nn1
InChIInChI=1S/C9H16ClN3O/c1-9(2,3)14-5-4-13-7-8(6-10)11-12-13/h7H,4-6H2,1-3H3
InChIKeyPTDCAWOJVWUWNN-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.83
Rot. Bonds4

About 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole

4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole (PubChem CID 112591369) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
PubChem CID112591369
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
SMILESCC(C)(C)OCCn1cc(CCl)nn1
InChIInChI=1S/C9H16ClN3O/c1-9(2,3)14-5-4-13-7-8(6-10)11-12-13/h7H,4-6H2,1-3H3
InChIKeyPTDCAWOJVWUWNN-UHFFFAOYSA-N
XLogP1.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]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

2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanol
CID 112591367
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]ethanamine
CID 116641681
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62457361
4-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]triazole
CID 62400452
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
[1-[2-(2-methylbutan-2-yloxy)ethyl]triazol-4-yl]methanamine
CID 62455320
4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
CID 62401566
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
CID 58408691
N-[[1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 115942925
4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
CID 62400473

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole (CID 112591369) is 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole is CC(C)(C)OCCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The InChIKey is PTDCAWOJVWUWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-9(2,3)14-5-4-13-7-8(6-10)11-12-13/h7H,4-6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole has a molecular weight of 217.70 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole is sourced from PubChem (CID 112591369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).