5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile

C15H14F2N4O — CID 122478164

IUPAC5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCC(F)(F)CC2)c1
InChIInChI=1S/C15H14F2N4O/c16-15(17)6-4-11(5-7-15)22-12-3-1-2-10(8-12)14-13(9-18)19-21-20-14/h1-3,8,11H,4-7H2,(H,19,20,21)
InChIKeyHTJJHSBTDQLNPW-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.30
Rot. Bonds3

About 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile

5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478164) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID122478164
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OC2CCC(F)(F)CC2)c1
InChIInChI=1S/C15H14F2N4O/c16-15(17)6-4-11(5-7-15)22-12-3-1-2-10(8-12)14-13(9-18)19-21-20-14/h1-3,8,11H,4-7H2,(H,19,20,21)
InChIKeyHTJJHSBTDQLNPW-UHFFFAOYSA-N
XLogP3.30
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile (CID 122478164) is 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OC2CCC(F)(F)CC2)c1.
What is the InChIKey of 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is HTJJHSBTDQLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O/c16-15(17)6-4-11(5-7-15)22-12-3-1-2-10(8-12)14-13(9-18)19-21-20-14/h1-3,8,11H,4-7H2,(H,19,20,21).
What are the key properties of 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 304.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-difluorocyclohexyl)oxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).