5-bromo-1-methyltriazole

C3H4BrN3 — CID 10702131

IUPAC5-bromo-1-methyltriazole
SMILESCn1nncc1Br
InChIInChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3
InChIKeyZTGUHAUTOFRQDE-UHFFFAOYSA-N
MW161.99 g/mol
LogP0.58
Rot. Bonds

About 5-bromo-1-methyltriazole

5-bromo-1-methyltriazole (PubChem CID 10702131) has the molecular formula C3H4BrN3 and a molecular weight of 161.99 g/mol. Its IUPAC name is 5-bromo-1-methyltriazole.

Molecular Properties

Compound Name5-bromo-1-methyltriazole
PubChem CID10702131
Molecular FormulaC3H4BrN3
Molecular Weight161.99 g/mol
Exact Mass160.96
IUPAC Name5-bromo-1-methyltriazole
SMILESCn1nncc1Br
InChIInChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3
InChIKeyZTGUHAUTOFRQDE-UHFFFAOYSA-N
XLogP0.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.99
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyltriazole?
The IUPAC name of 5-bromo-1-methyltriazole (CID 10702131) is 5-bromo-1-methyltriazole.
What is the SMILES notation for 5-bromo-1-methyltriazole?
The canonical SMILES for 5-bromo-1-methyltriazole is Cn1nncc1Br.
What is the InChIKey of 5-bromo-1-methyltriazole?
The InChIKey is ZTGUHAUTOFRQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3.
What are the key properties of 5-bromo-1-methyltriazole?
5-bromo-1-methyltriazole has a molecular weight of 161.99 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyltriazole is sourced from PubChem (CID 10702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).