5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole

C9H14BrN3 — CID 79603950

IUPAC5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC=CCCBr
InChIInChI=1S/C9H14BrN3/c1-2-13-9(11-8-12-13)6-4-3-5-7-10/h3-4,8H,2,5-7H2,1H3
InChIKeyWFFDKWBTFOWNSF-UHFFFAOYSA-N
MW244.14 g/mol
LogP2.18
Rot. Bonds5

About 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole

5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole (PubChem CID 79603950) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole
PubChem CID79603950
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC=CCCBr
InChIInChI=1S/C9H14BrN3/c1-2-13-9(11-8-12-13)6-4-3-5-7-10/h3-4,8H,2,5-7H2,1H3
InChIKeyWFFDKWBTFOWNSF-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-5-(2-ethyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79598770
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 80673751
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
N-tert-butyl-5-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79593237
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
2-(5-bromopent-2-enyl)-1-propylimidazole
CID 79762071
N-(2-methoxyethyl)-5-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-1-amine
CID 79598149
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
CID 83141414
5-[(3,5-diethylpyrazol-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 82699222
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691392
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole (CID 79603950) is 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole is CCn1ncnc1CC=CCCBr.
What is the InChIKey of 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole?
The InChIKey is WFFDKWBTFOWNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-2-13-9(11-8-12-13)6-4-3-5-7-10/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole?
5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole has a molecular weight of 244.14 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopent-2-enyl)-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 79603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).