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

C17H14N5O2+ — CID 75277379

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESNc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
InChIInChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)/p+1
InChIKeyGPDFQUXFCMBYJK-UHFFFAOYSA-O
MW320.33 g/mol
LogP1.60
Rot. Bonds2

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

5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (PubChem CID 75277379) has the molecular formula C17H14N5O2+ and a molecular weight of 320.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
PubChem CID75277379
Molecular FormulaC17H14N5O2+
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESNc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
InChIInChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)/p+1
InChIKeyGPDFQUXFCMBYJK-UHFFFAOYSA-O
XLogP1.60
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (CID 75277379) is 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is Nc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The InChIKey is GPDFQUXFCMBYJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)/p+1.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine has a molecular weight of 320.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is sourced from PubChem (CID 75277379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).