5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile

C16H11ClFN5O — CID 122478675

IUPAC5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCC1
InChIInChI=1S/C16H11ClFN5O/c17-10-6-9(4-5-11(10)18)16-20-14(13-12(7-19)21-23-22-13)15(24-16)8-2-1-3-8/h4-6,8H,1-3H2,(H,21,22,23)
InChIKeyGKDBNIPIGRYDCY-UHFFFAOYSA-N
MW343.75 g/mol
LogP4.06
Rot. Bonds3

About 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478675) has the molecular formula C16H11ClFN5O and a molecular weight of 343.75 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478675
Molecular FormulaC16H11ClFN5O
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC Name5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCC1
InChIInChI=1S/C16H11ClFN5O/c17-10-6-9(4-5-11(10)18)16-20-14(13-12(7-19)21-23-22-13)15(24-16)8-2-1-3-8/h4-6,8H,1-3H2,(H,21,22,23)
InChIKeyGKDBNIPIGRYDCY-UHFFFAOYSA-N
XLogP4.06
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478675) is 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1nc(-c2ccc(F)c(Cl)c2)oc1C1CCC1.
What is the InChIKey of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is GKDBNIPIGRYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O/c17-10-6-9(4-5-11(10)18)16-20-14(13-12(7-19)21-23-22-13)15(24-16)8-2-1-3-8/h4-6,8H,1-3H2,(H,21,22,23).
What are the key properties of 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 343.75 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).