2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide

C17H14N6O4S — CID 51036678

IUPAC2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
SMILESNc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
InChIKeyZQQVJQOAKZOWGL-UHFFFAOYSA-N
MW398.40 g/mol
LogP0.83
Rot. Bonds3

About 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide

2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide (PubChem CID 51036678) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide.

Molecular Properties

Compound Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
PubChem CID51036678
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
SMILESNc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
InChIKeyZQQVJQOAKZOWGL-UHFFFAOYSA-N
XLogP0.83
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide?
The IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide (CID 51036678) is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide.
What is the SMILES notation for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide?
The canonical SMILES for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide is Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide?
The InChIKey is ZQQVJQOAKZOWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25).
What are the key properties of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide?
2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide has a molecular weight of 398.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide is sourced from PubChem (CID 51036678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).