3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole

C16H14BrN3O — CID 58997471

IUPAC3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(C)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O/c1-11-18-19-16(12-3-5-13(17)6-4-12)20(11)14-7-9-15(21-2)10-8-14/h3-10H,1-2H3
InChIKeyAUUFTSKBRVUYMR-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.01
Rot. Bonds3

About 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole

3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole (PubChem CID 58997471) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
PubChem CID58997471
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(C)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O/c1-11-18-19-16(12-3-5-13(17)6-4-12)20(11)14-7-9-15(21-2)10-8-14/h3-10H,1-2H3
InChIKeyAUUFTSKBRVUYMR-UHFFFAOYSA-N
XLogP4.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole (CID 58997471) is 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole is COc1ccc(-n2c(C)nnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole?
The InChIKey is AUUFTSKBRVUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-11-18-19-16(12-3-5-13(17)6-4-12)20(11)14-7-9-15(21-2)10-8-14/h3-10H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole?
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole has a molecular weight of 344.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 58997471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).