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

C17H13FN5O2+ — CID 75277381

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESNc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
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)/p+1
InChIKeyOWLAKERMHYDWTB-UHFFFAOYSA-O
MW338.32 g/mol
LogP1.74
Rot. Bonds2

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

5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (PubChem CID 75277381) has the molecular formula C17H13FN5O2+ and a molecular weight of 338.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
PubChem CID75277381
Molecular FormulaC17H13FN5O2+
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
SMILESNc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1
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)/p+1
InChIKeyOWLAKERMHYDWTB-UHFFFAOYSA-O
XLogP1.74
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.74
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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Related Compounds

2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol
CID 50938552
2-{[(2z)-5-(1,3-Benzodioxol-5-Ylmethyl)-8-Fluoro-2-Imino-2,3-Dihydro[1,2,4]triazolo[1,5-C]quinazolin-10-Yl]amino}ethanol
CID 51035661
2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazoline-8-Sulfonamide
CID 51036678
5-(1,3-Benzodioxol-5-Ylmethyl)-10-Fluoro[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 51037112
5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 68106001
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
CID 75277383
5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277379
3-[[5-(1,3-Benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
CID 118706214
7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine
CID 667631
3-(benzo[d][1,3]dioxol-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905277
5-(1,3-Benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51036677
5-Benzo[1,3]dioxol-5-ylmethyl-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine
CID 51036893

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine (CID 75277381) is 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-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)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)[n+]2[nH]1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
The InChIKey is OWLAKERMHYDWTB-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine?
5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine has a molecular weight of 338.32 g/mol, XLogP of 1.74, 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)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine is sourced from PubChem (CID 75277381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).