1-[2-(bromomethyl)pentyl]-1,2,4-triazole

C8H14BrN3 — CID 65011142

IUPAC1-[2-(bromomethyl)pentyl]-1,2,4-triazole
SMILESCCCC(CBr)Cn1cncn1
InChIInChI=1S/C8H14BrN3/c1-2-3-8(4-9)5-12-7-10-6-11-12/h6-8H,2-5H2,1H3
InChIKeyKPQCKTLQJZJEOH-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.09
Rot. Bonds5

About 1-[2-(bromomethyl)pentyl]-1,2,4-triazole

1-[2-(bromomethyl)pentyl]-1,2,4-triazole (PubChem CID 65011142) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-1,2,4-triazole
PubChem CID65011142
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name1-[2-(bromomethyl)pentyl]-1,2,4-triazole
SMILESCCCC(CBr)Cn1cncn1
InChIInChI=1S/C8H14BrN3/c1-2-3-8(4-9)5-12-7-10-6-11-12/h6-8H,2-5H2,1H3
InChIKeyKPQCKTLQJZJEOH-UHFFFAOYSA-N
XLogP2.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
N-propyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 62041669
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
1-[(2S)-2-methylbutyl]-1,2,4-triazole
CID 89197135
1-[2-(bromomethyl)pentyl]-4-chloro-3-methylpyrazole
CID 65011329
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
4-(1,2,4-triazol-1-yl)butane-1,3-dithiol
CID 57273121
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
2-[2-(bromomethyl)pentyl]-5-(diethylamino)pyridazin-3-one
CID 114394356
1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 21249467
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-2-amine
CID 115726756
N-octadecyl-N-(1,2,4-triazol-1-ylmethyl)octadecan-1-amine
CID 139658583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-1,2,4-triazole (CID 65011142) is 1-[2-(bromomethyl)pentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-1,2,4-triazole is CCCC(CBr)Cn1cncn1.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-1,2,4-triazole?
The InChIKey is KPQCKTLQJZJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-2-3-8(4-9)5-12-7-10-6-11-12/h6-8H,2-5H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-1,2,4-triazole?
1-[2-(bromomethyl)pentyl]-1,2,4-triazole has a molecular weight of 232.12 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-1,2,4-triazole is sourced from PubChem (CID 65011142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).