1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole

C15H21F2N5 — CID 167871611

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole
SMILESCc1ncn(Cc2cn(CC3CCC(F)(F)CC3)nn2)c1C
InChIInChI=1S/C15H21F2N5/c1-11-12(2)21(10-18-11)8-14-9-22(20-19-14)7-13-3-5-15(16,17)6-4-13/h9-10,13H,3-8H2,1-2H3
InChIKeyYLTNWNKRGOVDEH-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.97
Rot. Bonds4

About 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole

1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole (PubChem CID 167871611) has the molecular formula C15H21F2N5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole
PubChem CID167871611
Molecular FormulaC15H21F2N5
Molecular Weight309.36 g/mol
Exact Mass309.18
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole
SMILESCc1ncn(Cc2cn(CC3CCC(F)(F)CC3)nn2)c1C
InChIInChI=1S/C15H21F2N5/c1-11-12(2)21(10-18-11)8-14-9-22(20-19-14)7-13-3-5-15(16,17)6-4-13/h9-10,13H,3-8H2,1-2H3
InChIKeyYLTNWNKRGOVDEH-UHFFFAOYSA-N
XLogP2.97
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole (CID 167871611) is 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole is Cc1ncn(Cc2cn(CC3CCC(F)(F)CC3)nn2)c1C.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole?
The InChIKey is YLTNWNKRGOVDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5/c1-11-12(2)21(10-18-11)8-14-9-22(20-19-14)7-13-3-5-15(16,17)6-4-13/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole?
1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole has a molecular weight of 309.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-4-[(4,5-dimethylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 167871611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).