1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H12F2N6O — CID 167842993

IUPAC1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(Cn3cnc4cc(F)c(F)cc43)nnc12
InChIInChI=1S/C18H12F2N6O/c1-24-17(27)10-4-2-3-5-14(10)26-16(22-23-18(24)26)8-25-9-21-13-6-11(19)12(20)7-15(13)25/h2-7,9H,8H2,1H3
InChIKeyLMCGYXZMBJSKJG-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.26
Rot. Bonds2

About 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 167842993) has the molecular formula C18H12F2N6O and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID167842993
Molecular FormulaC18H12F2N6O
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(Cn3cnc4cc(F)c(F)cc43)nnc12
InChIInChI=1S/C18H12F2N6O/c1-24-17(27)10-4-2-3-5-14(10)26-16(22-23-18(24)26)8-25-9-21-13-6-11(19)12(20)7-15(13)25/h2-7,9H,8H2,1H3
InChIKeyLMCGYXZMBJSKJG-UHFFFAOYSA-N
XLogP2.26
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 167842993) is 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(Cn3cnc4cc(F)c(F)cc43)nnc12.
What is the InChIKey of 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LMCGYXZMBJSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O/c1-24-17(27)10-4-2-3-5-14(10)26-16(22-23-18(24)26)8-25-9-21-13-6-11(19)12(20)7-15(13)25/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 366.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 167842993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).