5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

C17H12FN5O2 — CID 51036893

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
SMILESNc1nc2c3ccc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H12FN5O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8H2,(H2,19,22)
InChIKeyKSNWJWORHKIJDQ-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.32
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine (PubChem CID 51036893) has the molecular formula C17H12FN5O2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
PubChem CID51036893
Molecular FormulaC17H12FN5O2
Molecular Weight337.31 g/mol
Exact Mass337.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
SMILESNc1nc2c3ccc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H12FN5O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8H2,(H2,19,22)
InChIKeyKSNWJWORHKIJDQ-UHFFFAOYSA-N
XLogP2.32
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine (CID 51036893) is 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine is Nc1nc2c3ccc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The InChIKey is KSNWJWORHKIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8H2,(H2,19,22).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine has a molecular weight of 337.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine is sourced from PubChem (CID 51036893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).