2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C10H13ClN4O — CID 81448921

IUPAC2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(C(C)Cl)nn2)oc1C
InChIInChI=1S/C10H13ClN4O/c1-6(11)9-4-15(14-13-9)5-10-12-7(2)8(3)16-10/h4,6H,5H2,1-3H3
InChIKeyBZNDKFRWMSTIQG-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.23
Rot. Bonds3

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

2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 81448921) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID81448921
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(C(C)Cl)nn2)oc1C
InChIInChI=1S/C10H13ClN4O/c1-6(11)9-4-15(14-13-9)5-10-12-7(2)8(3)16-10/h4,6H,5H2,1-3H3
InChIKeyBZNDKFRWMSTIQG-UHFFFAOYSA-N
XLogP2.23
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 81448921) is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(Cn2cc(C(C)Cl)nn2)oc1C.
What is the InChIKey of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is BZNDKFRWMSTIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-6(11)9-4-15(14-13-9)5-10-12-7(2)8(3)16-10/h4,6H,5H2,1-3H3.
What are the key properties of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 240.69 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 81448921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).