4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole

C11H11BrClN3O — CID 62401920

IUPAC4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
SMILESCOc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrClN3O/c1-17-9-2-3-10(13)11(6-9)16-7-8(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3
InChIKeyCSZGFWGNQADWCE-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.87
Rot. Bonds4

About 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole

4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole (PubChem CID 62401920) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
PubChem CID62401920
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
SMILESCOc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrClN3O/c1-17-9-2-3-10(13)11(6-9)16-7-8(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3
InChIKeyCSZGFWGNQADWCE-UHFFFAOYSA-N
XLogP2.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole (CID 62401920) is 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole is COc1ccc(Cl)c(-n2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole?
The InChIKey is CSZGFWGNQADWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-17-9-2-3-10(13)11(6-9)16-7-8(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole?
4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole has a molecular weight of 316.59 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole is sourced from PubChem (CID 62401920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).