3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole

C9H11ClN4O2 — CID 66189572

IUPAC3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole
SMILESCOCc1cc(Cn2cc(CCl)nn2)no1
InChIInChI=1S/C9H11ClN4O2/c1-15-6-9-2-7(12-16-9)4-14-5-8(3-10)11-13-14/h2,5H,3-4,6H2,1H3
InChIKeyRVZRYZUEEXJVBF-UHFFFAOYSA-N
MW242.67 g/mol
LogP1.20
Rot. Bonds5

About 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole

3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole (PubChem CID 66189572) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole
PubChem CID66189572
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole
SMILESCOCc1cc(Cn2cc(CCl)nn2)no1
InChIInChI=1S/C9H11ClN4O2/c1-15-6-9-2-7(12-16-9)4-14-5-8(3-10)11-13-14/h2,5H,3-4,6H2,1H3
InChIKeyRVZRYZUEEXJVBF-UHFFFAOYSA-N
XLogP1.20
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole?
The IUPAC name of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole (CID 66189572) is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole.
What is the SMILES notation for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole?
The canonical SMILES for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole is COCc1cc(Cn2cc(CCl)nn2)no1.
What is the InChIKey of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole?
The InChIKey is RVZRYZUEEXJVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-15-6-9-2-7(12-16-9)4-14-5-8(3-10)11-13-14/h2,5H,3-4,6H2,1H3.
What are the key properties of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole?
3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole has a molecular weight of 242.67 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-5-(methoxymethyl)-1,2-oxazole is sourced from PubChem (CID 66189572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).