5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

C17H12FN5O2 — CID 51037112

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
SMILESNc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
InChIKeyOWLAKERMHYDWTB-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.32
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine (PubChem CID 51037112) has the molecular formula C17H12FN5O2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
PubChem CID51037112
Molecular FormulaC17H12FN5O2
Molecular Weight337.31 g/mol
Exact Mass337.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
SMILESNc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
InChIKeyOWLAKERMHYDWTB-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)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine (CID 51037112) is 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine is Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
The InChIKey is OWLAKERMHYDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine?
5-(1,3-benzodioxol-5-ylmethyl)-10-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)-10-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-amine is sourced from PubChem (CID 51037112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).