1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile

C14H12F2N4O — CID 14798972

IUPAC1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C14H12F2N4O/c15-10-1-2-11(12(16)5-10)14(21,13(6-17)3-4-13)7-20-9-18-8-19-20/h1-2,5,8-9,21H,3-4,7H2
InChIKeyMSOZMOXSIVSAFX-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.75
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile

1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile (PubChem CID 14798972) has the molecular formula C14H12F2N4O and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile
PubChem CID14798972
Molecular FormulaC14H12F2N4O
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C14H12F2N4O/c15-10-1-2-11(12(16)5-10)14(21,13(6-17)3-4-13)7-20-9-18-8-19-20/h1-2,5,8-9,21H,3-4,7H2
InChIKeyMSOZMOXSIVSAFX-UHFFFAOYSA-N
XLogP1.75
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile (CID 14798972) is 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile is N#CC1(C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile?
The InChIKey is MSOZMOXSIVSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O/c15-10-1-2-11(12(16)5-10)14(21,13(6-17)3-4-13)7-20-9-18-8-19-20/h1-2,5,8-9,21H,3-4,7H2.
What are the key properties of 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile?
1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile has a molecular weight of 290.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 14798972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).