chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole

C8H16ClN3O — CID 164599949

IUPACchloromethane;ethane;4-(oxetan-3-yl)-2H-triazole
SMILESCC.CCl.c1n[nH]nc1C1COC1
InChIInChI=1S/C5H7N3O.C2H6.CH3Cl/c1-5(7-8-6-1)4-2-9-3-4;2*1-2/h1,4H,2-3H2,(H,6,7,8);1-2H3;1H3
InChIKeyBMYLYWIJICBYJI-UHFFFAOYSA-N
MW205.69 g/mol
LogP1.80
Rot. Bonds1

About chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole

chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole (PubChem CID 164599949) has the molecular formula C8H16ClN3O and a molecular weight of 205.69 g/mol. Its IUPAC name is chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole.

Molecular Properties

Compound Namechloromethane;ethane;4-(oxetan-3-yl)-2H-triazole
PubChem CID164599949
Molecular FormulaC8H16ClN3O
Molecular Weight205.69 g/mol
Exact Mass205.10
IUPAC Namechloromethane;ethane;4-(oxetan-3-yl)-2H-triazole
SMILESCC.CCl.c1n[nH]nc1C1COC1
InChIInChI=1S/C5H7N3O.C2H6.CH3Cl/c1-5(7-8-6-1)4-2-9-3-4;2*1-2/h1,4H,2-3H2,(H,6,7,8);1-2H3;1H3
InChIKeyBMYLYWIJICBYJI-UHFFFAOYSA-N
XLogP1.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole?
The IUPAC name of chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole (CID 164599949) is chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole.
What is the SMILES notation for chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole?
The canonical SMILES for chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole is CC.CCl.c1n[nH]nc1C1COC1.
What is the InChIKey of chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole?
The InChIKey is BMYLYWIJICBYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.C2H6.CH3Cl/c1-5(7-8-6-1)4-2-9-3-4;2*1-2/h1,4H,2-3H2,(H,6,7,8);1-2H3;1H3.
What are the key properties of chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole?
chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole has a molecular weight of 205.69 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;4-(oxetan-3-yl)-2H-triazole is sourced from PubChem (CID 164599949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).