1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen

C30H43N5O4 — CID 158357453

About 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen

1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen (PubChem CID 158357453) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen
• PubChem CID: 158357453
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen
• SMILES: [H]/N=c1\n(CC(=O)c2cc(OCC3CC3)c(OCC3CC3)c(C(C)(C)C)c2)nc2ccc(OC(CC)CC)nn12.[H][H]
• InChI: InChI=1S/C30H41N5O4.H2/c1-6-22(7-2)39-27-13-12-26-32-34(29(31)35(26)33-27)16-24(36)21-14-23(30(3,4)5)28(38-18-20-10-11-20)25(15-21)37-17-19-8-9-19;/h12-15,19-20,22,31H,6-11,16-18H2,1-5H3;1H/b31-29+
• InChIKey: GTBAAXPGWCTDDS-QDDHFQMKSA-N
• XLogP: 5.58
• TPSA: 103.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen?

The IUPAC name of 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen (CID 158357453) is 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen.

What is the SMILES notation for 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen?

The canonical SMILES for 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen is [H]/N=c1\n(CC(=O)c2cc(OCC3CC3)c(OCC3CC3)c(C(C)(C)C)c2)nc2ccc(OC(CC)CC)nn12.[H][H].

What is the InChIKey of 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen?

The InChIKey is GTBAAXPGWCTDDS-QDDHFQMKSA-N. The full InChI is InChI=1S/C30H41N5O4.H2/c1-6-22(7-2)39-27-13-12-26-32-34(29(31)35(26)33-27)16-24(36)21-14-23(30(3,4)5)28(38-18-20-10-11-20)25(15-21)37-17-19-8-9-19;/h12-15,19-20,22,31H,6-11,16-18H2,1-5H3;1H/b31-29+;.

What are the key properties of 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen?

1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen has a molecular weight of 537.71 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]-2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;molecular hydrogen is sourced from PubChem (CID 158357453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).