ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen

C17H26N6O2 — CID 144992953

IUPACethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1.[H][H]
InChIInChI=1S/C15H18N6O2.C2H6.H2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2;1-2;/h7-9H,3-6H2,1-2H3,(H,16,19);1-2H3;1H
InChIKeyKNBJKVOIXPNFFA-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.94
Rot. Bonds6

About ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen

ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen (PubChem CID 144992953) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen
PubChem CID144992953
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nameethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1.[H][H]
InChIInChI=1S/C15H18N6O2.C2H6.H2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2;1-2;/h7-9H,3-6H2,1-2H3,(H,16,19);1-2H3;1H
InChIKeyKNBJKVOIXPNFFA-UHFFFAOYSA-N
XLogP2.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen?
The IUPAC name of ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen (CID 144992953) is ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen?
The canonical SMILES for ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen is CC.COC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1.[H][H].
What is the InChIKey of ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen?
The InChIKey is KNBJKVOIXPNFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2.C2H6.H2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2;1-2;/h7-9H,3-6H2,1-2H3,(H,16,19);1-2H3;1H.
What are the key properties of ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen?
ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen has a molecular weight of 346.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen is sourced from PubChem (CID 144992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).