2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone

C26H36N5O5+ — CID 123337731

IUPAC2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone
SMILESCCOc1nn2c(N)[n+](CC(=O)c3cc(OCCO)c(OC)c(C(C)(C)C)c3)nc2c2c1CCCC2
InChIInChI=1S/C26H35N5O5/c1-6-35-24-18-10-8-7-9-17(18)23-28-30(25(27)31(23)29-24)15-20(33)16-13-19(26(2,3)4)22(34-5)21(14-16)36-12-11-32/h13-14,27,32H,6-12,15H2,1-5H3/p+1
InChIKeyFNHQPGWTKRWBTB-UHFFFAOYSA-O
MW498.60 g/mol
LogP2.44
Rot. Bonds9

About 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone

2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone (PubChem CID 123337731) has the molecular formula C26H36N5O5+ and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone
PubChem CID123337731
Molecular FormulaC26H36N5O5+
Molecular Weight498.60 g/mol
Exact Mass498.27
IUPAC Name2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone
SMILESCCOc1nn2c(N)[n+](CC(=O)c3cc(OCCO)c(OC)c(C(C)(C)C)c3)nc2c2c1CCCC2
InChIInChI=1S/C26H35N5O5/c1-6-35-24-18-10-8-7-9-17(18)23-28-30(25(27)31(23)29-24)15-20(33)16-13-19(26(2,3)4)22(34-5)21(14-16)36-12-11-32/h13-14,27,32H,6-12,15H2,1-5H3/p+1
InChIKeyFNHQPGWTKRWBTB-UHFFFAOYSA-O
XLogP2.44
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone (CID 123337731) is 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone is CCOc1nn2c(N)[n+](CC(=O)c3cc(OCCO)c(OC)c(C(C)(C)C)c3)nc2c2c1CCCC2.
What is the InChIKey of 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone?
The InChIKey is FNHQPGWTKRWBTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N5O5/c1-6-35-24-18-10-8-7-9-17(18)23-28-30(25(27)31(23)29-24)15-20(33)16-13-19(26(2,3)4)22(34-5)21(14-16)36-12-11-32/h13-14,27,32H,6-12,15H2,1-5H3/p+1.
What are the key properties of 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone?
2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone has a molecular weight of 498.60 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 123337731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).