5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

C16H10BrFN4O — CID 122479517

IUPAC5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H10BrFN4O/c17-12-4-5-15(13(18)7-12)23-9-10-2-1-3-11(6-10)16-14(8-19)20-22-21-16/h1-7H,9H2,(H,20,21,22)
InChIKeyDUPLPWGOMPRWHF-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.82
Rot. Bonds4

About 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479517) has the molecular formula C16H10BrFN4O and a molecular weight of 373.19 g/mol. Its IUPAC name is 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479517
Molecular FormulaC16H10BrFN4O
Molecular Weight373.19 g/mol
Exact Mass372.00
IUPAC Name5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COc2ccc(Br)cc2F)c1
InChIInChI=1S/C16H10BrFN4O/c17-12-4-5-15(13(18)7-12)23-9-10-2-1-3-11(6-10)16-14(8-19)20-22-21-16/h1-7H,9H2,(H,20,21,22)
InChIKeyDUPLPWGOMPRWHF-UHFFFAOYSA-N
XLogP3.82
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile (CID 122479517) is 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(COc2ccc(Br)cc2F)c1.
What is the InChIKey of 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DUPLPWGOMPRWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4O/c17-12-4-5-15(13(18)7-12)23-9-10-2-1-3-11(6-10)16-14(8-19)20-22-21-16/h1-7H,9H2,(H,20,21,22).
What are the key properties of 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 373.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).