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

C23H31ClN6O4 — CID 66941578

IUPAC2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(C(=O)N(C)C)nn12
InChIInChI=1S/C23H30N6O4.ClH/c1-14-9-18(21(32)27(5)6)25-29-20(14)26-28(22(29)24)13-19(31)15-10-16(23(2,3)4)12-17(11-15)33-8-7-30;/h9-12,24,30H,7-8,13H2,1-6H3;1H/b24-22+;
InChIKeyVKDZYGGWIVSOFP-HDPAMLMOSA-N
MW490.99 g/mol
LogP1.99
Rot. Bonds7

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

2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride (PubChem CID 66941578) has the molecular formula C23H31ClN6O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride
PubChem CID66941578
Molecular FormulaC23H31ClN6O4
Molecular Weight490.99 g/mol
Exact Mass490.21
IUPAC Name2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(C(=O)N(C)C)nn12
InChIInChI=1S/C23H30N6O4.ClH/c1-14-9-18(21(32)27(5)6)25-29-20(14)26-28(22(29)24)13-19(31)15-10-16(23(2,3)4)12-17(11-15)33-8-7-30;/h9-12,24,30H,7-8,13H2,1-6H3;1H/b24-22+;
InChIKeyVKDZYGGWIVSOFP-HDPAMLMOSA-N
XLogP1.99
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride?
The IUPAC name of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride (CID 66941578) is 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride?
The canonical SMILES for 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride is Cl.[H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(C)cc(C(=O)N(C)C)nn12.
What is the InChIKey of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride?
The InChIKey is VKDZYGGWIVSOFP-HDPAMLMOSA-N. The full InChI is InChI=1S/C23H30N6O4.ClH/c1-14-9-18(21(32)27(5)6)25-29-20(14)26-28(22(29)24)13-19(31)15-10-16(23(2,3)4)12-17(11-15)33-8-7-30;/h9-12,24,30H,7-8,13H2,1-6H3;1H/b24-22+;.
What are the key properties of 2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride?
2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride has a molecular weight of 490.99 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 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,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 66941578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).