5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole

C14H12BrFIN5 — CID 164719104

IUPAC5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole
SMILESCCn1ncc(Cc2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H12BrFIN5/c1-2-21-14(15)9(7-19-21)5-11-8-18-20-22(11)13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5H2,1H3
InChIKeyTZQLCDSQCYDWNX-UHFFFAOYSA-N
MW476.09 g/mol
LogP3.58
Rot. Bonds4

About 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole (PubChem CID 164719104) has the molecular formula C14H12BrFIN5 and a molecular weight of 476.09 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole.

Molecular Properties

Compound Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole
PubChem CID164719104
Molecular FormulaC14H12BrFIN5
Molecular Weight476.09 g/mol
Exact Mass474.93
IUPAC Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole
SMILESCCn1ncc(Cc2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H12BrFIN5/c1-2-21-14(15)9(7-19-21)5-11-8-18-20-22(11)13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5H2,1H3
InChIKeyTZQLCDSQCYDWNX-UHFFFAOYSA-N
XLogP3.58
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.09
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole?
The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole (CID 164719104) is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole.
What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole?
The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole is CCn1ncc(Cc2cnnn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole?
The InChIKey is TZQLCDSQCYDWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFIN5/c1-2-21-14(15)9(7-19-21)5-11-8-18-20-22(11)13-4-3-10(16)6-12(13)17/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole?
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole has a molecular weight of 476.09 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole is sourced from PubChem (CID 164719104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).