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

C6H10BrN3 — CID 75488615

IUPAC3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Br)nn1C
InChIInChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)9-10(5)3/h4H,1-3H3
InChIKeyCBMOSFGMENEJPU-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.70
Rot. Bonds1

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

3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 75488615) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID75488615
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Br)nn1C
InChIInChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)9-10(5)3/h4H,1-3H3
InChIKeyCBMOSFGMENEJPU-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 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole (CID 75488615) is 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nc(Br)nn1C.
What is the InChIKey of 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is CBMOSFGMENEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-4(2)5-8-6(7)9-10(5)3/h4H,1-3H3.
What are the key properties of 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole?
3-bromo-1-methyl-5-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 3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 75488615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).