4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C28H17ClF3N7O2 — CID 57378081

IUPAC4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CC#CCc3nnc(-c4ccc(OCC(F)(F)F)cn4)n3-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C28H17ClF3N7O2/c29-21-5-1-2-6-23(21)39-24(35-37-26(39)22-14-13-20(16-34-22)40-17-28(30,31)32)7-3-4-8-25-36-38-27(41-25)19-11-9-18(15-33)10-12-19/h1-2,5-6,9-14,16H,7-8,17H2
InChIKeyYNCICPJSVXUXJZ-UHFFFAOYSA-N
MW575.94 g/mol
LogP5.63
Rot. Bonds7

About 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 57378081) has the molecular formula C28H17ClF3N7O2 and a molecular weight of 575.94 g/mol. Its IUPAC name is 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID57378081
Molecular FormulaC28H17ClF3N7O2
Molecular Weight575.94 g/mol
Exact Mass575.11
IUPAC Name4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CC#CCc3nnc(-c4ccc(OCC(F)(F)F)cn4)n3-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C28H17ClF3N7O2/c29-21-5-1-2-6-23(21)39-24(35-37-26(39)22-14-13-20(16-34-22)40-17-28(30,31)32)7-3-4-8-25-36-38-27(41-25)19-11-9-18(15-33)10-12-19/h1-2,5-6,9-14,16H,7-8,17H2
InChIKeyYNCICPJSVXUXJZ-UHFFFAOYSA-N
XLogP5.63
TPSA115.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.94
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 57378081) is 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nnc(CC#CCc3nnc(-c4ccc(OCC(F)(F)F)cn4)n3-c3ccccc3Cl)o2)cc1.
What is the InChIKey of 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is YNCICPJSVXUXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF3N7O2/c29-21-5-1-2-6-23(21)39-24(35-37-26(39)22-14-13-20(16-34-22)40-17-28(30,31)32)7-3-4-8-25-36-38-27(41-25)19-11-9-18(15-33)10-12-19/h1-2,5-6,9-14,16H,7-8,17H2.
What are the key properties of 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 575.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-(2-chlorophenyl)-5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]but-2-ynyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 57378081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).