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

C9H8BrN3O — CID 170626613

IUPAC5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1c(Br)cccc1-c1ncn[nH]1
InChIInChI=1S/C9H8BrN3O/c1-14-8-6(3-2-4-7(8)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13)
InChIKeyPMRWGBBSAUUEKK-UHFFFAOYSA-N
MW254.09 g/mol
LogP2.24
Rot. Bonds2

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

5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 170626613) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID170626613
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1c(Br)cccc1-c1ncn[nH]1
InChIInChI=1S/C9H8BrN3O/c1-14-8-6(3-2-4-7(8)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13)
InChIKeyPMRWGBBSAUUEKK-UHFFFAOYSA-N
XLogP2.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole (CID 170626613) is 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole is COc1c(Br)cccc1-c1ncn[nH]1.
What is the InChIKey of 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is PMRWGBBSAUUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-14-8-6(3-2-4-7(8)10)9-11-5-12-13-9/h2-5H,1H3,(H,11,12,13).
What are the key properties of 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole?
5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 254.09 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 170626613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).