3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H15FN6O — CID 136691027

IUPAC3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2CCCN(c3ncnc4c(F)cccc34)C2)[nH]1
InChIInChI=1S/C15H15FN6O/c16-11-5-1-4-10-12(11)17-8-18-14(10)22-6-2-3-9(7-22)13-19-15(23)21-20-13/h1,4-5,8-9H,2-3,6-7H2,(H2,19,20,21,23)/t9-/m1/s1
InChIKeyVSSNJTWNCFRLNG-SECBINFHSA-N
MW314.32 g/mol
LogP1.56
Rot. Bonds2

About 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136691027) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136691027
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2CCCN(c3ncnc4c(F)cccc34)C2)[nH]1
InChIInChI=1S/C15H15FN6O/c16-11-5-1-4-10-12(11)17-8-18-14(10)22-6-2-3-9(7-22)13-19-15(23)21-20-13/h1,4-5,8-9H,2-3,6-7H2,(H2,19,20,21,23)/t9-/m1/s1
InChIKeyVSSNJTWNCFRLNG-SECBINFHSA-N
XLogP1.56
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136691027) is 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H]2CCCN(c3ncnc4c(F)cccc34)C2)[nH]1.
What is the InChIKey of 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VSSNJTWNCFRLNG-SECBINFHSA-N. The full InChI is InChI=1S/C15H15FN6O/c16-11-5-1-4-10-12(11)17-8-18-14(10)22-6-2-3-9(7-22)13-19-15(23)21-20-13/h1,4-5,8-9H,2-3,6-7H2,(H2,19,20,21,23)/t9-/m1/s1.
What are the key properties of 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 314.32 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(8-fluoroquinazolin-4-yl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).