(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

C23H26BrN3O2 — CID 42729085

IUPAC(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccccc2Br)n1
InChIInChI=1S/C23H26BrN3O2/c1-15(2)14-29-22-25-20(16-10-12-17(13-11-16)23(3,4)5)27(26-22)21(28)18-8-6-7-9-19(18)24/h6-13,15H,14H2,1-5H3
InChIKeyVDSUTRSQFFLIPU-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.73
Rot. Bonds5

About (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 42729085) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID42729085
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccccc2Br)n1
InChIInChI=1S/C23H26BrN3O2/c1-15(2)14-29-22-25-20(16-10-12-17(13-11-16)23(3,4)5)27(26-22)21(28)18-8-6-7-9-19(18)24/h6-13,15H,14H2,1-5H3
InChIKeyVDSUTRSQFFLIPU-UHFFFAOYSA-N
XLogP5.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone with MolForge

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Related Compounds

[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
2-fluoro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777365
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
cyclobutyl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729434

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (CID 42729085) is (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is CC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2ccccc2Br)n1.
What is the InChIKey of (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is VDSUTRSQFFLIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-15(2)14-29-22-25-20(16-10-12-17(13-11-16)23(3,4)5)27(26-22)21(28)18-8-6-7-9-19(18)24/h6-13,15H,14H2,1-5H3.
What are the key properties of (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 456.38 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42729085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).