3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole

C8H14BrN3 — CID 131021393

IUPAC3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole
SMILESCC(Br)CC(C)c1nncn1C
InChIInChI=1S/C8H14BrN3/c1-6(4-7(2)9)8-11-10-5-12(8)3/h5-7H,4H2,1-3H3
InChIKeyNQBMLFIIFJUGDZ-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole

3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 131021393) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID131021393
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole
SMILESCC(Br)CC(C)c1nncn1C
InChIInChI=1S/C8H14BrN3/c1-6(4-7(2)9)8-11-10-5-12(8)3/h5-7H,4H2,1-3H3
InChIKeyNQBMLFIIFJUGDZ-UHFFFAOYSA-N
XLogP2.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
CID 75493399
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 131162810
2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 24693648
3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805725
(2R)-2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 94552496
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
2-amino-1-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 66166308
5-iodo-N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrazin-2-amine
CID 139018469
N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 107445034
3,3-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 62119018
2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pentan-3-amine
CID 43783872
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
CID 62117721

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole (CID 131021393) is 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole is CC(Br)CC(C)c1nncn1C.
What is the InChIKey of 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is NQBMLFIIFJUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-6(4-7(2)9)8-11-10-5-12(8)3/h5-7H,4H2,1-3H3.
What are the key properties of 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole?
3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 232.12 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 131021393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).