2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C22H28N6O4 — CID 123305544

IUPAC2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)c(C)c(C(N)=O)nn12
InChIInChI=1S/C22H28N6O4/c1-12-13(2)20-26-27(21(24)28(20)25-18(12)19(23)31)11-17(30)14-8-15(22(3,4)5)10-16(9-14)32-7-6-29/h8-10,24,29H,6-7,11H2,1-5H3,(H2,23,31)/b24-21+
InChIKeyQROKOWGSUNDQGL-DARPEHSRSA-N
MW440.50 g/mol
LogP1.28
Rot. Bonds7

About 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 123305544) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID123305544
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)c(C)c(C(N)=O)nn12
InChIInChI=1S/C22H28N6O4/c1-12-13(2)20-26-27(21(24)28(20)25-18(12)19(23)31)11-17(30)14-8-15(22(3,4)5)10-16(9-14)32-7-6-29/h8-10,24,29H,6-7,11H2,1-5H3,(H2,23,31)/b24-21+
InChIKeyQROKOWGSUNDQGL-DARPEHSRSA-N
XLogP1.28
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 123305544) is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is [H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)c(C)c(C(N)=O)nn12.
What is the InChIKey of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is QROKOWGSUNDQGL-DARPEHSRSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-12-13(2)20-26-27(21(24)28(20)25-18(12)19(23)31)11-17(30)14-8-15(22(3,4)5)10-16(9-14)32-7-6-29/h8-10,24,29H,6-7,11H2,1-5H3,(H2,23,31)/b24-21+.
What are the key properties of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 123305544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).