3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole

C16H26BrN3 — CID 115399177

IUPAC3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole
SMILESCC(C)(C)C1CCC(c2nnc(CBr)n2C2CC2)CC1
InChIInChI=1S/C16H26BrN3/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h11-13H,4-10H2,1-3H3
InChIKeyUUZNYRZRKXKMKH-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.83
Rot. Bonds3

About 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole

3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115399177) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115399177
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole
SMILESCC(C)(C)C1CCC(c2nnc(CBr)n2C2CC2)CC1
InChIInChI=1S/C16H26BrN3/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h11-13H,4-10H2,1-3H3
InChIKeyUUZNYRZRKXKMKH-UHFFFAOYSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.83
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

3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole
CID 115399236
3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 115398397
3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
CID 126982001
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397251
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944223
(5-cycloheptyl-4-cyclopropyl-1,2,4-triazol-3-yl)methanamine
CID 112593244
3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399233
1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 84600198
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 91650469
3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
CID 115399261
3-(4-tert-butylcyclohexyl)-4-methyl-1,2,4-triazole
CID 115395347
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 86803539

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole (CID 115399177) is 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole is CC(C)(C)C1CCC(c2nnc(CBr)n2C2CC2)CC1.
What is the InChIKey of 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is UUZNYRZRKXKMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-16(2,3)12-6-4-11(5-7-12)15-19-18-14(10-17)20(15)13-8-9-13/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 340.31 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115399177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).