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

C15H20BrN3 — CID 166079781

IUPAC3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(C)(C)C1
InChIInChI=1S/C15H20BrN3/c1-6-12(7-11(2)16)15(8-14(3,4)9-15)13-18-17-10-19(13)5/h6-7,10H,1-2,8-9H2,3-5H3/b12-7+
InChIKeyLYYZTYAMJMEALI-KPKJPENVSA-N
MW322.25 g/mol
LogP3.89
Rot. Bonds4

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

3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 166079781) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID166079781
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
SMILESC=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(C)(C)C1
InChIInChI=1S/C15H20BrN3/c1-6-12(7-11(2)16)15(8-14(3,4)9-15)13-18-17-10-19(13)5/h6-7,10H,1-2,8-9H2,3-5H3/b12-7+
InChIKeyLYYZTYAMJMEALI-KPKJPENVSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
1-methyl-3-[(Z)-2-methyl-3-methylidenenon-7-en-2-yl]-1,2,4-triazole
CID 129141271
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
CID 166079065
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
CID 171511110
CID 178023089
CID 178023089
3-(5-Bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one
CID 178119739
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole (CID 166079781) is 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole is C=C/C(=C\C(=C)Br)C1(c2nncn2C)CC(C)(C)C1.
What is the InChIKey of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is LYYZTYAMJMEALI-KPKJPENVSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-6-12(7-11(2)16)15(8-14(3,4)9-15)13-18-17-10-19(13)5/h6-7,10H,1-2,8-9H2,3-5H3/b12-7+.
What are the key properties of 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole?
3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 166079781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).