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

C19H13F3N4O2 — CID 122479585

IUPAC5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)28-15-8-6-13(7-9-15)3-2-10-27-16-5-1-4-14(11-16)18-17(12-23)24-26-25-18/h1-9,11H,10H2,(H,24,25,26)/b3-2+
InChIKeyUBTDEUGLXMFTAC-NSCUHMNNSA-N
MW386.33 g/mol
LogP4.33
Rot. Bonds6

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

5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479585) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479585
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)28-15-8-6-13(7-9-15)3-2-10-27-16-5-1-4-14(11-16)18-17(12-23)24-26-25-18/h1-9,11H,10H2,(H,24,25,26)/b3-2+
InChIKeyUBTDEUGLXMFTAC-NSCUHMNNSA-N
XLogP4.33
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479585) is 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC/C=C/c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is UBTDEUGLXMFTAC-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c20-19(21,22)28-15-8-6-13(7-9-15)3-2-10-27-16-5-1-4-14(11-16)18-17(12-23)24-26-25-18/h1-9,11H,10H2,(H,24,25,26)/b3-2+.
What are the key properties of 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 386.33 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).