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

C10H10BrN3O — CID 84712036

IUPAC3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCOc1cccc(-c2nc(Br)nn2C)c1
InChIInChI=1S/C10H10BrN3O/c1-14-9(12-10(11)13-14)7-4-3-5-8(6-7)15-2/h3-6H,1-2H3
InChIKeyTXPPRQSQHLELBV-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.25
Rot. Bonds2

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

3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole (PubChem CID 84712036) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
PubChem CID84712036
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCOc1cccc(-c2nc(Br)nn2C)c1
InChIInChI=1S/C10H10BrN3O/c1-14-9(12-10(11)13-14)7-4-3-5-8(6-7)15-2/h3-6H,1-2H3
InChIKeyTXPPRQSQHLELBV-UHFFFAOYSA-N
XLogP2.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 84707601
[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
5-(3-methoxyphenyl)-1,3-dimethylpyrazole
CID 57246578
3-[4-[5-(3-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]pyridine
CID 56935430
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
1-bromo-2-(3-methoxyphenyl)imidazole
CID 175313145
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
ethane;1-methoxy-3-(3-methylphenyl)benzene
CID 142945497
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole (CID 84712036) is 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole is COc1cccc(-c2nc(Br)nn2C)c1.
What is the InChIKey of 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is TXPPRQSQHLELBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-14-9(12-10(11)13-14)7-4-3-5-8(6-7)15-2/h3-6H,1-2H3.
What are the key properties of 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole?
3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 268.11 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 84712036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).