3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole

C14H18BrN3O — CID 171511110

IUPAC3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(OC)C1
InChIInChI=1S/C14H18BrN3O/c1-5-11(6-10(2)15)14(7-12(8-14)19-4)13-17-16-9-18(13)3/h5-6,9,12H,1-2,7-8H2,3-4H3/b11-6+
InChIKeyGJSKBSJJPSVING-IZZDOVSWSA-N
MW324.22 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole

3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 171511110) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID171511110
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(OC)C1
InChIInChI=1S/C14H18BrN3O/c1-5-11(6-10(2)15)14(7-12(8-14)19-4)13-17-16-9-18(13)3/h5-6,9,12H,1-2,7-8H2,3-4H3/b11-6+
InChIKeyGJSKBSJJPSVING-IZZDOVSWSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 150280152
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
CID 166079781
3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene
CID 169179770
4-Methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole
CID 178119775

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole (CID 171511110) is 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole is C=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(OC)C1.
What is the InChIKey of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is GJSKBSJJPSVING-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-5-11(6-10(2)15)14(7-12(8-14)19-4)13-17-16-9-18(13)3/h5-6,9,12H,1-2,7-8H2,3-4H3/b11-6+.
What are the key properties of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole?
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 324.22 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 171511110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).