3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole

C12H15BrFN3O — CID 150280152

IUPAC3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESC=C(/C=C(\C)Br)C1(C(F)c2nncn2C)COC1
InChIInChI=1S/C12H15BrFN3O/c1-8(4-9(2)13)12(5-18-6-12)10(14)11-16-15-7-17(11)3/h4,7,10H,1,5-6H2,2-3H3/b9-4+
InChIKeyGFKFYGIXXQSPJN-RUDMXATFSA-N
MW316.17 g/mol
LogP2.70
Rot. Bonds4

About 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole

3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (PubChem CID 150280152) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
PubChem CID150280152
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
SMILESC=C(/C=C(\C)Br)C1(C(F)c2nncn2C)COC1
InChIInChI=1S/C12H15BrFN3O/c1-8(4-9(2)13)12(5-18-6-12)10(14)11-16-15-7-17(11)3/h4,7,10H,1,5-6H2,2-3H3/b9-4+
InChIKeyGFKFYGIXXQSPJN-RUDMXATFSA-N
XLogP2.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole (CID 150280152) is 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole is C=C(/C=C(\C)Br)C1(C(F)c2nncn2C)COC1.
What is the InChIKey of 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
The InChIKey is GFKFYGIXXQSPJN-RUDMXATFSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c1-8(4-9(2)13)12(5-18-6-12)10(14)11-16-15-7-17(11)3/h4,7,10H,1,5-6H2,2-3H3/b9-4+.
What are the key properties of 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole?
3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole has a molecular weight of 316.17 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 150280152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).