3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one

C18H19F2N5O2 — CID 166274309

IUPAC3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCn1cc(C2(O)CCC(F)(F)CC2)nn1
InChIInChI=1S/C18H19F2N5O2/c19-18(20)7-5-17(27,6-8-18)15-11-25(23-22-15)10-9-24-12-21-14-4-2-1-3-13(14)16(24)26/h1-4,11-12,27H,5-10H2
InChIKeyJGXKAJCFWBPLRO-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one

3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one (PubChem CID 166274309) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one
PubChem CID166274309
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCn1cc(C2(O)CCC(F)(F)CC2)nn1
InChIInChI=1S/C18H19F2N5O2/c19-18(20)7-5-17(27,6-8-18)15-11-25(23-22-15)10-9-24-12-21-14-4-2-1-3-13(14)16(24)26/h1-4,11-12,27H,5-10H2
InChIKeyJGXKAJCFWBPLRO-UHFFFAOYSA-N
XLogP2.09
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128980985
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-propylquinazolin-4-one
CID 529124
3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595
3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one
CID 9138172
N-(cyanomethyl)-N-cyclopropyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51097011
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
CID 39805269
3-[2-(propylamino)ethyl]quinazolin-4-one
CID 54589512
N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 86817821
N-[1-(2-fluorophenyl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 46662190

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one (CID 166274309) is 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCn1cc(C2(O)CCC(F)(F)CC2)nn1.
What is the InChIKey of 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one?
The InChIKey is JGXKAJCFWBPLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c19-18(20)7-5-17(27,6-8-18)15-11-25(23-22-15)10-9-24-12-21-14-4-2-1-3-13(14)16(24)26/h1-4,11-12,27H,5-10H2.
What are the key properties of 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one?
3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one has a molecular weight of 375.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4,4-difluoro-1-hydroxycyclohexyl)triazol-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 166274309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).