5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C13H10F2N4O — CID 122478197

IUPAC5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCC2CC2(F)F)c1
InChIInChI=1S/C13H10F2N4O/c14-13(15)5-9(13)7-20-10-3-1-2-8(4-10)12-11(6-16)17-19-18-12/h1-4,9H,5,7H2,(H,17,18,19)
InChIKeyTXVXSTYHCIYDMX-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.38
Rot. Bonds4

About 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478197) has the molecular formula C13H10F2N4O and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478197
Molecular FormulaC13H10F2N4O
Molecular Weight276.25 g/mol
Exact Mass276.08
IUPAC Name5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCC2CC2(F)F)c1
InChIInChI=1S/C13H10F2N4O/c14-13(15)5-9(13)7-20-10-3-1-2-8(4-10)12-11(6-16)17-19-18-12/h1-4,9H,5,7H2,(H,17,18,19)
InChIKeyTXVXSTYHCIYDMX-UHFFFAOYSA-N
XLogP2.38
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122478197) is 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCC2CC2(F)F)c1.
What is the InChIKey of 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is TXVXSTYHCIYDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O/c14-13(15)5-9(13)7-20-10-3-1-2-8(4-10)12-11(6-16)17-19-18-12/h1-4,9H,5,7H2,(H,17,18,19).
What are the key properties of 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 276.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,2-difluorocyclopropyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).