4-bromo-5-methyl-2H-triazole

C3H4BrN3 — CID 69383561

IUPAC4-bromo-5-methyl-2H-triazole
SMILESCc1n[nH]nc1Br
InChIInChI=1S/C3H4BrN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKeyDYZZACNOVJTLJW-UHFFFAOYSA-N
MW161.99 g/mol
LogP0.88
Rot. Bonds

About 4-bromo-5-methyl-2H-triazole

4-bromo-5-methyl-2H-triazole (PubChem CID 69383561) has the molecular formula C3H4BrN3 and a molecular weight of 161.99 g/mol. Its IUPAC name is 4-bromo-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-bromo-5-methyl-2H-triazole
PubChem CID69383561
Molecular FormulaC3H4BrN3
Molecular Weight161.99 g/mol
Exact Mass160.96
IUPAC Name4-bromo-5-methyl-2H-triazole
SMILESCc1n[nH]nc1Br
InChIInChI=1S/C3H4BrN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKeyDYZZACNOVJTLJW-UHFFFAOYSA-N
XLogP0.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.99
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2H-triazole?
The IUPAC name of 4-bromo-5-methyl-2H-triazole (CID 69383561) is 4-bromo-5-methyl-2H-triazole.
What is the SMILES notation for 4-bromo-5-methyl-2H-triazole?
The canonical SMILES for 4-bromo-5-methyl-2H-triazole is Cc1n[nH]nc1Br.
What is the InChIKey of 4-bromo-5-methyl-2H-triazole?
The InChIKey is DYZZACNOVJTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7).
What are the key properties of 4-bromo-5-methyl-2H-triazole?
4-bromo-5-methyl-2H-triazole has a molecular weight of 161.99 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2H-triazole is sourced from PubChem (CID 69383561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).