7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine

C23H31N5O5S — CID 136652599

IUPAC7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
SMILESCCOc1ccc([N+](CC)(CCO)S(=O)[O-])cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H31N5O5S/c1-4-28(12-13-29,34(31)32)17-10-11-19(33-5-2)18(14-17)21-25-23(30)20-15(3)24-22(27(20)26-21)16-8-6-7-9-16/h10-11,14,16,29H,4-9,12-13H2,1-3H3,(H-,25,26,30,31,32)
InChIKeyBVFADWLXWLAYDM-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.56
Rot. Bonds9

About 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine

7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine (PubChem CID 136652599) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
PubChem CID136652599
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
SMILESCCOc1ccc([N+](CC)(CCO)S(=O)[O-])cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H31N5O5S/c1-4-28(12-13-29,34(31)32)17-10-11-19(33-5-2)18(14-17)21-25-23(30)20-15(3)24-22(27(20)26-21)16-8-6-7-9-16/h10-11,14,16,29H,4-9,12-13H2,1-3H3,(H-,25,26,30,31,32)
InChIKeyBVFADWLXWLAYDM-UHFFFAOYSA-N
XLogP2.56
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine (CID 136652599) is 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine is CCOc1ccc([N+](CC)(CCO)S(=O)[O-])cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The InChIKey is BVFADWLXWLAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-4-28(12-13-29,34(31)32)17-10-11-19(33-5-2)18(14-17)21-25-23(30)20-15(3)24-22(27(20)26-21)16-8-6-7-9-16/h10-11,14,16,29H,4-9,12-13H2,1-3H3,(H-,25,26,30,31,32).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine has a molecular weight of 489.60 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-[ethyl-(2-hydroxyethyl)-sulfinatoazaniumyl]phenyl]-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine is sourced from PubChem (CID 136652599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).