2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole

C14H12BrClN4O — CID 62394063

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole
SMILESClc1ccc(-c2cnc(Cn3cc(CCBr)nn3)o2)cc1
InChIInChI=1S/C14H12BrClN4O/c15-6-5-12-8-20(19-18-12)9-14-17-7-13(21-14)10-1-3-11(16)4-2-10/h1-4,7-8H,5-6,9H2
InChIKeyFEDNJURJVAPEQY-UHFFFAOYSA-N
MW367.63 g/mol
LogP3.57
Rot. Bonds5

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole (PubChem CID 62394063) has the molecular formula C14H12BrClN4O and a molecular weight of 367.63 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole
PubChem CID62394063
Molecular FormulaC14H12BrClN4O
Molecular Weight367.63 g/mol
Exact Mass365.99
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole
SMILESClc1ccc(-c2cnc(Cn3cc(CCBr)nn3)o2)cc1
InChIInChI=1S/C14H12BrClN4O/c15-6-5-12-8-20(19-18-12)9-14-17-7-13(21-14)10-1-3-11(16)4-2-10/h1-4,7-8H,5-6,9H2
InChIKeyFEDNJURJVAPEQY-UHFFFAOYSA-N
XLogP3.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 53.57
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-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole (CID 62394063) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole is Clc1ccc(-c2cnc(Cn3cc(CCBr)nn3)o2)cc1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole?
The InChIKey is FEDNJURJVAPEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O/c15-6-5-12-8-20(19-18-12)9-14-17-7-13(21-14)10-1-3-11(16)4-2-10/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole has a molecular weight of 367.63 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,3-oxazole is sourced from PubChem (CID 62394063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).