(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone

C19H18BrN3O4 — CID 4567184

IUPAC(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCOCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2Br)n1
InChIInChI=1S/C19H18BrN3O4/c1-25-11-12-27-19-21-17(13-7-9-14(26-2)10-8-13)23(22-19)18(24)15-5-3-4-6-16(15)20/h3-10H,11-12H2,1-2H3
InChIKeyBZTZDQOVJZFJLJ-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.43
Rot. Bonds7

About (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone

(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 4567184) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
PubChem CID4567184
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCOCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2Br)n1
InChIInChI=1S/C19H18BrN3O4/c1-25-11-12-27-19-21-17(13-7-9-14(26-2)10-8-13)23(22-19)18(24)15-5-3-4-6-16(15)20/h3-10H,11-12H2,1-2H3
InChIKeyBZTZDQOVJZFJLJ-UHFFFAOYSA-N
XLogP3.43
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729085
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
(2-bromophenyl)-(3-methoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 42731294
[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726666
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
(2,4-dimethoxyphenyl)-[3-ethoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]methanone
CID 1062090
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42729942
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (CID 4567184) is (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is COCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccccc2Br)n1.
What is the InChIKey of (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is BZTZDQOVJZFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-25-11-12-27-19-21-17(13-7-9-14(26-2)10-8-13)23(22-19)18(24)15-5-3-4-6-16(15)20/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 432.27 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 4567184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).