5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile

C18H13FN4O — CID 122479581

IUPAC5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C18H13FN4O/c19-15-8-6-13(7-9-15)3-2-10-24-16-5-1-4-14(11-16)18-17(12-20)21-23-22-18/h1-9,11H,10H2,(H,21,22,23)/b3-2+
InChIKeyPWBLGNBTZSCJFQ-NSCUHMNNSA-N
MW320.33 g/mol
LogP3.57
Rot. Bonds5

About 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479581) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479581
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C18H13FN4O/c19-15-8-6-13(7-9-15)3-2-10-24-16-5-1-4-14(11-16)18-17(12-20)21-23-22-18/h1-9,11H,10H2,(H,21,22,23)/b3-2+
InChIKeyPWBLGNBTZSCJFQ-NSCUHMNNSA-N
XLogP3.57
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479581) is 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is PWBLGNBTZSCJFQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-15-8-6-13(7-9-15)3-2-10-24-16-5-1-4-14(11-16)18-17(12-20)21-23-22-18/h1-9,11H,10H2,(H,21,22,23)/b3-2+.
What are the key properties of 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 320.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).