2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol

C16H12FN3O — CID 5294236

IUPAC2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C16H12FN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+
InChIKeyPFRVPVVNMKUTJW-JXMROGBWSA-N
MW281.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol

2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 5294236) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID5294236
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C16H12FN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+
InChIKeyPFRVPVVNMKUTJW-JXMROGBWSA-N
XLogP3.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 5294236) is 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1n[nH]c(/C=C/c2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is PFRVPVVNMKUTJW-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-12-8-5-11(6-9-12)7-10-15-18-16(20-19-15)13-3-1-2-4-14(13)21/h1-10,21H,(H,18,19,20)/b10-7+.
What are the key properties of 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 281.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 5294236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).