5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole

C13H19BrFN3 — CID 167961689

IUPAC5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1nc(Br)n(CC2CC3(C2)CC3F)n1
InChIInChI=1S/C13H19BrFN3/c1-12(2,3)10-16-11(14)18(17-10)7-8-4-13(5-8)6-9(13)15/h8-9H,4-7H2,1-3H3
InChIKeyGNURZODOMKGRRL-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.48
Rot. Bonds2

About 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole

5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole (PubChem CID 167961689) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole
PubChem CID167961689
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole
SMILESCC(C)(C)c1nc(Br)n(CC2CC3(C2)CC3F)n1
InChIInChI=1S/C13H19BrFN3/c1-12(2,3)10-16-11(14)18(17-10)7-8-4-13(5-8)6-9(13)15/h8-9H,4-7H2,1-3H3
InChIKeyGNURZODOMKGRRL-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(1-propan-2-ylcyclobutyl)-1,2,4-triazole
CID 140943311
3-Bromo-1-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146376827
5-Bromo-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377893
3-bromo-5-(2-cyclopropylethyl)-1-methyl-1H-1,2,4-triazole
CID 152869768
3-Bromo-5-(2-cyclopropylethyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 161400720
[1-[(5-Cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanamine
CID 114286728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole?
The IUPAC name of 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole (CID 167961689) is 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole is CC(C)(C)c1nc(Br)n(CC2CC3(C2)CC3F)n1.
What is the InChIKey of 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole?
The InChIKey is GNURZODOMKGRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-12(2,3)10-16-11(14)18(17-10)7-8-4-13(5-8)6-9(13)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole?
5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole has a molecular weight of 316.22 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 167961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).