3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

C19H26F2N4O2 — CID 122540558

IUPAC3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N4O2/c1-2-16-23-25-15(11-22-17(25)14-5-9-27-10-6-14)18(26)24(16)12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3
InChIKeyQTIAJKCAXKAUQS-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.17
Rot. Bonds4

About 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540558) has the molecular formula C19H26F2N4O2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540558
Molecular FormulaC19H26F2N4O2
Molecular Weight380.44 g/mol
Exact Mass380.20
IUPAC Name3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N4O2/c1-2-16-23-25-15(11-22-17(25)14-5-9-27-10-6-14)18(26)24(16)12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3
InChIKeyQTIAJKCAXKAUQS-UHFFFAOYSA-N
XLogP3.17
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540558) is 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is CCc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is QTIAJKCAXKAUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2/c1-2-16-23-25-15(11-22-17(25)14-5-9-27-10-6-14)18(26)24(16)12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 380.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methyl]-2-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).