5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C16H11F2N5O — CID 59299630

IUPAC5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3c(F)cccc3F)c(=O)n12
InChIInChI=1S/C16H11F2N5O/c17-11-5-3-6-12(18)10(11)8-22-16(24)23-14(21-22)9-4-1-2-7-13(9)20-15(23)19/h1-7H,8H2,(H2,19,20)
InChIKeyLBTNDEOIDNNXJJ-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.95
Rot. Bonds2

About 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 59299630) has the molecular formula C16H11F2N5O and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID59299630
Molecular FormulaC16H11F2N5O
Molecular Weight327.29 g/mol
Exact Mass327.09
IUPAC Name5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3c(F)cccc3F)c(=O)n12
InChIInChI=1S/C16H11F2N5O/c17-11-5-3-6-12(18)10(11)8-22-16(24)23-14(21-22)9-4-1-2-7-13(9)20-15(23)19/h1-7H,8H2,(H2,19,20)
InChIKeyLBTNDEOIDNNXJJ-UHFFFAOYSA-N
XLogP1.95
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 59299630) is 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is Nc1nc2ccccc2c2nn(Cc3c(F)cccc3F)c(=O)n12.
What is the InChIKey of 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is LBTNDEOIDNNXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O/c17-11-5-3-6-12(18)10(11)8-22-16(24)23-14(21-22)9-4-1-2-7-13(9)20-15(23)19/h1-7H,8H2,(H2,19,20).
What are the key properties of 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 327.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 59299630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).