1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole

C17H16BrN3O2 — CID 165488717

IUPAC1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(Br)c(C)c3)nn2)cc1OC
InChIInChI=1S/C17H16BrN3O2/c1-11-8-13(5-6-14(11)18)21-10-15(19-20-21)12-4-7-16(22-2)17(9-12)23-3/h4-10H,1-3H3
InChIKeyPAAKEMCBEVZVMJ-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.02
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole

1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole (PubChem CID 165488717) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
PubChem CID165488717
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(Br)c(C)c3)nn2)cc1OC
InChIInChI=1S/C17H16BrN3O2/c1-11-8-13(5-6-14(11)18)21-10-15(19-20-21)12-4-7-16(22-2)17(9-12)23-3/h4-10H,1-3H3
InChIKeyPAAKEMCBEVZVMJ-UHFFFAOYSA-N
XLogP4.02
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole (CID 165488717) is 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole is COc1ccc(-c2cn(-c3ccc(Br)c(C)c3)nn2)cc1OC.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole?
The InChIKey is PAAKEMCBEVZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-11-8-13(5-6-14(11)18)21-10-15(19-20-21)12-4-7-16(22-2)17(9-12)23-3/h4-10H,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole?
1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole has a molecular weight of 374.24 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4-(3,4-dimethoxyphenyl)triazole is sourced from PubChem (CID 165488717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).