3-bromo-4-propan-2-yl-1,2,4-triazole

C5H8BrN3 — CID 155819679

IUPAC3-bromo-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1Br
InChIInChI=1S/C5H8BrN3/c1-4(2)9-3-7-8-5(9)6/h3-4H,1-2H3
InChIKeyUVQIBNPAYRQNLP-UHFFFAOYSA-N
MW190.04 g/mol
LogP1.62
Rot. Bonds1

About 3-bromo-4-propan-2-yl-1,2,4-triazole

3-bromo-4-propan-2-yl-1,2,4-triazole (PubChem CID 155819679) has the molecular formula C5H8BrN3 and a molecular weight of 190.04 g/mol. Its IUPAC name is 3-bromo-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-4-propan-2-yl-1,2,4-triazole
PubChem CID155819679
Molecular FormulaC5H8BrN3
Molecular Weight190.04 g/mol
Exact Mass188.99
IUPAC Name3-bromo-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1Br
InChIInChI=1S/C5H8BrN3/c1-4(2)9-3-7-8-5(9)6/h3-4H,1-2H3
InChIKeyUVQIBNPAYRQNLP-UHFFFAOYSA-N
XLogP1.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-bromo-4-propan-2-yl-1,2,4-triazole (CID 155819679) is 3-bromo-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-bromo-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1Br.
What is the InChIKey of 3-bromo-4-propan-2-yl-1,2,4-triazole?
The InChIKey is UVQIBNPAYRQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3/c1-4(2)9-3-7-8-5(9)6/h3-4H,1-2H3.
What are the key properties of 3-bromo-4-propan-2-yl-1,2,4-triazole?
3-bromo-4-propan-2-yl-1,2,4-triazole has a molecular weight of 190.04 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 155819679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).