1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide

C12H12BrFN4O2 — CID 167748176

IUPAC1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCOc2ccc(F)cc2Br)nn1
InChIInChI=1S/C12H12BrFN4O2/c13-9-6-8(14)2-3-11(9)20-5-1-4-18-7-10(12(15)19)16-17-18/h2-3,6-7H,1,4-5H2,(H2,15,19)
InChIKeyOBBBPTCGUHFDRX-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.75
Rot. Bonds6

About 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide

1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide (PubChem CID 167748176) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
PubChem CID167748176
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCOc2ccc(F)cc2Br)nn1
InChIInChI=1S/C12H12BrFN4O2/c13-9-6-8(14)2-3-11(9)20-5-1-4-18-7-10(12(15)19)16-17-18/h2-3,6-7H,1,4-5H2,(H2,15,19)
InChIKeyOBBBPTCGUHFDRX-UHFFFAOYSA-N
XLogP1.75
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63574657
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypropanimidamide
CID 24694064
1-[2-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide (CID 167748176) is 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide is NC(=O)c1cn(CCCOc2ccc(F)cc2Br)nn1.
What is the InChIKey of 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide?
The InChIKey is OBBBPTCGUHFDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c13-9-6-8(14)2-3-11(9)20-5-1-4-18-7-10(12(15)19)16-17-18/h2-3,6-7H,1,4-5H2,(H2,15,19).
What are the key properties of 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide?
1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide has a molecular weight of 343.16 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide is sourced from PubChem (CID 167748176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).