5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

C7H9ClN4O2 — CID 141078013

IUPAC5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(CCl)nn2)O1
InChIInChI=1S/C7H9ClN4O2/c8-1-5-3-12(11-10-5)4-6-2-9-7(13)14-6/h3,6H,1-2,4H2,(H,9,13)
InChIKeyJUHQAJANQBRCMW-UHFFFAOYSA-N
MW216.63 g/mol
LogP0.13
Rot. Bonds3

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

5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 141078013) has the molecular formula C7H9ClN4O2 and a molecular weight of 216.63 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID141078013
Molecular FormulaC7H9ClN4O2
Molecular Weight216.63 g/mol
Exact Mass216.04
IUPAC Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(Cn2cc(CCl)nn2)O1
InChIInChI=1S/C7H9ClN4O2/c8-1-5-3-12(11-10-5)4-6-2-9-7(13)14-6/h3,6H,1-2,4H2,(H,9,13)
InChIKeyJUHQAJANQBRCMW-UHFFFAOYSA-N
XLogP0.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 141078013) is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is O=C1NCC(Cn2cc(CCl)nn2)O1.
What is the InChIKey of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is JUHQAJANQBRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2/c8-1-5-3-12(11-10-5)4-6-2-9-7(13)14-6/h3,6H,1-2,4H2,(H,9,13).
What are the key properties of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 216.63 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 141078013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).