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

C23H30N6O4 — CID 58045842

IUPAC2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[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(=O)NC)nn12
InChIInChI=1S/C23H30N6O4/c1-13-14(2)20-27-28(22(24)29(20)26-19(13)21(32)25-6)12-18(31)15-9-16(23(3,4)5)11-17(10-15)33-8-7-30/h9-11,24,30H,7-8,12H2,1-6H3,(H,25,32)/b24-22+
InChIKeyFYWZYWOOKVUKPB-ZNTNEXAZSA-N
MW454.53 g/mol
LogP1.54
Rot. Bonds7

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

2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 58045842) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[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-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID58045842
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[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(=O)NC)nn12
InChIInChI=1S/C23H30N6O4/c1-13-14(2)20-27-28(22(24)29(20)26-19(13)21(32)25-6)12-18(31)15-9-16(23(3,4)5)11-17(10-15)33-8-7-30/h9-11,24,30H,7-8,12H2,1-6H3,(H,25,32)/b24-22+
InChIKeyFYWZYWOOKVUKPB-ZNTNEXAZSA-N
XLogP1.54
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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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-N,7,8-trimethyl-[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-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 58045842) is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[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-N,7,8-trimethyl-[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-N,7,8-trimethyl-[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(=O)NC)nn12.
What is the InChIKey of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is FYWZYWOOKVUKPB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-13-14(2)20-27-28(22(24)29(20)26-19(13)21(32)25-6)12-18(31)15-9-16(23(3,4)5)11-17(10-15)33-8-7-30/h9-11,24,30H,7-8,12H2,1-6H3,(H,25,32)/b24-22+.
What are the key properties of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 1.54, 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-N,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 58045842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).