N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C50H68ClN13O6S2 — CID 159579788

About N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 159579788) has the molecular formula C50H68ClN13O6S2 and a molecular weight of 1046.77 g/mol. Its IUPAC name is N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 159579788
• Molecular Formula: C50H68ClN13O6S2
• Molecular Weight: 1046.77 g/mol
• Exact Mass: 1045.45
• IUPAC Name: N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
• SMILES: CCN(CC)CC.CS(=O)(=O)Cl.Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCN(S(C)(=O)=O)CC1.Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCNCC1
• InChI: InChI=1S/C22H26N6O3S.C21H24N6O.C6H15N.CH3ClO2S/c1-15-12-17(18-13-20-22(19(14-23)24-18)25-26-27(20)2)4-5-21(15)31-11-8-16-6-9-28(10-7-16)32(3,29)30;1-14-11-16(3-4-20(14)28-10-7-15-5-8-23-9-6-15)17-12-19-21(18(13-22)24-17)25-26-27(19)2;1-4-7(5-2)6-3;1-5(2,3)4/h4-5,12-13,16H,6-11H2,1-3H3;3-4,11-12,15,23H,5-10H2,1-2H3;4-6H2,1-3H3;1H3
• InChIKey: MIWFIALYLKMMHV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 240.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.77
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 159579788) is N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is CCN(CC)CC.CS(=O)(=O)Cl.Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCN(S(C)(=O)=O)CC1.Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCC1CCNCC1.

What is the InChIKey of N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is MIWFIALYLKMMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C21H24N6O.C6H15N.CH3ClO2S/c1-15-12-17(18-13-20-22(19(14-23)24-18)25-26-27(20)2)4-5-21(15)31-11-8-16-6-9-28(10-7-16)32(3,29)30;1-14-11-16(3-4-20(14)28-10-7-15-5-8-23-9-6-15)17-12-19-21(18(13-22)24-17)25-26-27(19)2;1-4-7(5-2)6-3;1-5(2,3)4/h4-5,12-13,16H,6-11H2,1-3H3;3-4,11-12,15,23H,5-10H2,1-2H3;4-6H2,1-3H3;1H3.

What are the key properties of N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?

N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1046.77 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 159579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).