4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole

C14H20BrN5 — CID 81448654

IUPAC4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
SMILESCC(Br)c1cn(Cc2ccn(C3CCCCC3)n2)nn1
InChIInChI=1S/C14H20BrN5/c1-11(15)14-10-19(18-16-14)9-12-7-8-20(17-12)13-5-3-2-4-6-13/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyABULLWUKIXASBZ-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.48
Rot. Bonds4

About 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole

4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole (PubChem CID 81448654) has the molecular formula C14H20BrN5 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
PubChem CID81448654
Molecular FormulaC14H20BrN5
Molecular Weight338.25 g/mol
Exact Mass337.09
IUPAC Name4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
SMILESCC(Br)c1cn(Cc2ccn(C3CCCCC3)n2)nn1
InChIInChI=1S/C14H20BrN5/c1-11(15)14-10-19(18-16-14)9-12-7-8-20(17-12)13-5-3-2-4-6-13/h7-8,10-11,13H,2-6,9H2,1H3
InChIKeyABULLWUKIXASBZ-UHFFFAOYSA-N
XLogP3.48
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(1-cyclopentylpyrazol-3-yl)methyl]triazol-4-yl]-phenylmethanol
CID 146121632
4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
CID 64778866
2-[1-[(1-cyclohexylpyrazol-3-yl)methyl]triazol-4-yl]propan-2-amine
CID 64779259
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]triazol-4-yl]ethanol
CID 64778669
methyl 1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103107476
3-[(4-bromopyrazol-1-yl)methyl]-1-cyclohexylpyrazole
CID 64777851
3-(4-bromo-2-methylpentyl)-1-cyclohexylpyrazole
CID 64778967
1-cyclohexyl-3-ethylpyrazole
CID 66014335
1-[1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrrol-3-yl]ethanol
CID 79106230
2-[(1-cyclohexylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778280
3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole
CID 64779298
3-(2-chloropropyl)-1-cyclopentylpyrazole
CID 130480485

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole (CID 81448654) is 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole is CC(Br)c1cn(Cc2ccn(C3CCCCC3)n2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The InChIKey is ABULLWUKIXASBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5/c1-11(15)14-10-19(18-16-14)9-12-7-8-20(17-12)13-5-3-2-4-6-13/h7-8,10-11,13H,2-6,9H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole has a molecular weight of 338.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole is sourced from PubChem (CID 81448654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).