ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate

C9H13BrFN3O2 — CID 118622495

IUPACethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC(F)CBr)nn1
InChIInChI=1S/C9H13BrFN3O2/c1-2-16-9(15)8-6-14(13-12-8)4-3-7(11)5-10/h6-7H,2-5H2,1H3
InChIKeyKXROBYLCCOAPIH-UHFFFAOYSA-N
MW294.12 g/mol
LogP1.58
Rot. Bonds6

About ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate

ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate (PubChem CID 118622495) has the molecular formula C9H13BrFN3O2 and a molecular weight of 294.12 g/mol. Its IUPAC name is ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
PubChem CID118622495
Molecular FormulaC9H13BrFN3O2
Molecular Weight294.12 g/mol
Exact Mass293.02
IUPAC Nameethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC(F)CBr)nn1
InChIInChI=1S/C9H13BrFN3O2/c1-2-16-9(15)8-6-14(13-12-8)4-3-7(11)5-10/h6-7H,2-5H2,1H3
InChIKeyKXROBYLCCOAPIH-UHFFFAOYSA-N
XLogP1.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
CID 167918078
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735558
tert-butyl 2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 66523397
tert-butyl (2R)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735559
ethyl 1-[(Z)-3-(ethenylamino)-2-(ethylamino)prop-2-enyl]triazole-4-carboxylate
CID 155180320

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate (CID 118622495) is ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCC(F)CBr)nn1.
What is the InChIKey of ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate?
The InChIKey is KXROBYLCCOAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFN3O2/c1-2-16-9(15)8-6-14(13-12-8)4-3-7(11)5-10/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate?
ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate has a molecular weight of 294.12 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate is sourced from PubChem (CID 118622495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).