3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole

C7H12BrN3O — CID 83895889

IUPAC3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nc(Br)nn1C
InChIInChI=1S/C7H12BrN3O/c1-5(2)12-4-6-9-7(8)10-11(6)3/h5H,4H2,1-3H3
InChIKeyPAYWPDCGZPVZJB-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.50
Rot. Bonds3

About 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole

3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole (PubChem CID 83895889) has the molecular formula C7H12BrN3O and a molecular weight of 234.10 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
PubChem CID83895889
Molecular FormulaC7H12BrN3O
Molecular Weight234.10 g/mol
Exact Mass233.02
IUPAC Name3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nc(Br)nn1C
InChIInChI=1S/C7H12BrN3O/c1-5(2)12-4-6-9-7(8)10-11(6)3/h5H,4H2,1-3H3
InChIKeyPAYWPDCGZPVZJB-UHFFFAOYSA-N
XLogP1.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 75488615
2-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-amine
CID 104605296
5-benzyl-3-bromo-1-methyl-1,2,4-triazole
CID 172585289
3-bromo-5-(propan-2-yloxymethyl)-1,2,4-thiadiazole
CID 102943243
2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 84684303
(1R)-1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethanol
CID 163231942
3-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazole
CID 112605961
2,4-dimethyl-5-(propan-2-yloxymethyl)pyrazol-3-amine
CID 177061594
[4-ethyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanol
CID 112605942
N-ethyl-1,3-dimethyl-4-(propan-2-yloxymethyl)pyrazol-5-amine
CID 62194625
3-bromo-5-chloro-1-methyl-1,2,4-triazole
CID 83678637
1-methyl-5-(propan-2-yloxymethyl)imidazole
CID 117192815

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole (CID 83895889) is 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole is CC(C)OCc1nc(Br)nn1C.
What is the InChIKey of 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The InChIKey is PAYWPDCGZPVZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O/c1-5(2)12-4-6-9-7(8)10-11(6)3/h5H,4H2,1-3H3.
What are the key properties of 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole has a molecular weight of 234.10 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-(propan-2-yloxymethyl)-1,2,4-triazole is sourced from PubChem (CID 83895889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).