4-bromo-5-propyl-2H-triazole

C5H8BrN3 — CID 69383120

IUPAC4-bromo-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1Br
InChIInChI=1S/C5H8BrN3/c1-2-3-4-5(6)8-9-7-4/h2-3H2,1H3,(H,7,8,9)
InChIKeyKIQWWEAYLFMWIU-UHFFFAOYSA-N
MW190.04 g/mol
LogP1.52
Rot. Bonds2

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

4-bromo-5-propyl-2H-triazole (PubChem CID 69383120) has the molecular formula C5H8BrN3 and a molecular weight of 190.04 g/mol. Its IUPAC name is 4-bromo-5-propyl-2H-triazole.

Molecular Properties

Compound Name4-bromo-5-propyl-2H-triazole
PubChem CID69383120
Molecular FormulaC5H8BrN3
Molecular Weight190.04 g/mol
Exact Mass188.99
IUPAC Name4-bromo-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1Br
InChIInChI=1S/C5H8BrN3/c1-2-3-4-5(6)8-9-7-4/h2-3H2,1H3,(H,7,8,9)
InChIKeyKIQWWEAYLFMWIU-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propyl-2H-triazole?
The IUPAC name of 4-bromo-5-propyl-2H-triazole (CID 69383120) is 4-bromo-5-propyl-2H-triazole.
What is the SMILES notation for 4-bromo-5-propyl-2H-triazole?
The canonical SMILES for 4-bromo-5-propyl-2H-triazole is CCCc1n[nH]nc1Br.
What is the InChIKey of 4-bromo-5-propyl-2H-triazole?
The InChIKey is KIQWWEAYLFMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3/c1-2-3-4-5(6)8-9-7-4/h2-3H2,1H3,(H,7,8,9).
What are the key properties of 4-bromo-5-propyl-2H-triazole?
4-bromo-5-propyl-2H-triazole has a molecular weight of 190.04 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propyl-2H-triazole is sourced from PubChem (CID 69383120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).