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

C8H9ClN4O — CID 130566629

IUPAC5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2nncc2CCl)on1
InChIInChI=1S/C8H9ClN4O/c1-6-2-8(14-11-6)5-13-7(3-9)4-10-12-13/h2,4H,3,5H2,1H3
InChIKeyWYYGTILSQVOHSE-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.36
Rot. Bonds3

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

5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 130566629) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID130566629
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2nncc2CCl)on1
InChIInChI=1S/C8H9ClN4O/c1-6-2-8(14-11-6)5-13-7(3-9)4-10-12-13/h2,4H,3,5H2,1H3
InChIKeyWYYGTILSQVOHSE-UHFFFAOYSA-N
XLogP1.36
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 81135755
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
methanol;3-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2-oxazole;propan-2-one
CID 144865303
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
5-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-3-methyl-1,2-oxazole
CID 63389394
5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 79302970
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696002
3-methyl-5-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,2-oxazole
CID 18099850
5-[(2,6-dimethylpiperazin-1-yl)methyl]-3-methyl-1,2-oxazole
CID 63910440
3-methyl-5-(2-methylbutyl)-1,2-oxazole
CID 89112070
5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
CID 114583187
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060740

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole (CID 130566629) is 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(Cn2nncc2CCl)on1.
What is the InChIKey of 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is WYYGTILSQVOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c1-6-2-8(14-11-6)5-13-7(3-9)4-10-12-13/h2,4H,3,5H2,1H3.
What are the key properties of 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 212.64 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 130566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).