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

C6H10BrN3 — CID 75464782

IUPAC5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Br)n(C)n1
InChIInChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)10(3)9-5/h4H,1-3H3
InChIKeyCXPXYCOXEHTOJQ-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.70
Rot. Bonds1

About 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole

5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole (PubChem CID 75464782) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole
PubChem CID75464782
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Br)n(C)n1
InChIInChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)10(3)9-5/h4H,1-3H3
InChIKeyCXPXYCOXEHTOJQ-UHFFFAOYSA-N
XLogP1.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole (CID 75464782) is 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole is CC(C)c1nc(Br)n(C)n1.
What is the InChIKey of 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole?
The InChIKey is CXPXYCOXEHTOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)10(3)9-5/h4H,1-3H3.
What are the key properties of 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole?
5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole has a molecular weight of 204.07 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 75464782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).