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

C17H21ClF2N4O2 — CID 122540405

IUPAC2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H21ClF2N4O2/c18-16-22-24-13(9-21-14(24)12-3-7-26-8-4-12)15(25)23(16)10-11-1-5-17(19,20)6-2-11/h9,11-12H,1-8,10H2
InChIKeyFAWCAKINAVVNBZ-UHFFFAOYSA-N
MW386.83 g/mol
LogP3.26
Rot. Bonds3

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

2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540405) has the molecular formula C17H21ClF2N4O2 and a molecular weight of 386.83 g/mol. Its IUPAC name is 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540405
Molecular FormulaC17H21ClF2N4O2
Molecular Weight386.83 g/mol
Exact Mass386.13
IUPAC Name2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cnc(C3CCOCC3)n2nc(Cl)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C17H21ClF2N4O2/c18-16-22-24-13(9-21-14(24)12-3-7-26-8-4-12)15(25)23(16)10-11-1-5-17(19,20)6-2-11/h9,11-12H,1-8,10H2
InChIKeyFAWCAKINAVVNBZ-UHFFFAOYSA-N
XLogP3.26
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540405) is 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is O=c1c2cnc(C3CCOCC3)n2nc(Cl)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is FAWCAKINAVVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O2/c18-16-22-24-13(9-21-14(24)12-3-7-26-8-4-12)15(25)23(16)10-11-1-5-17(19,20)6-2-11/h9,11-12H,1-8,10H2.
What are the key properties of 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 386.83 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(4,4-difluorocyclohexyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).