3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

C23H20Cl2N6OS — CID 112821794

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile

3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (PubChem CID 112821794) has the molecular formula C23H20Cl2N6OS and a molecular weight of 499.43 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.

Molecular Properties

• Compound Name: 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
• PubChem CID: 112821794
• Molecular Formula: C23H20Cl2N6OS
• Molecular Weight: 499.43 g/mol
• Exact Mass: 498.08
• IUPAC Name: 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)C(C#N)c3nnc4n3CCCCC4)cc12
• InChI: InChI=1S/C23H20Cl2N6OS/c1-13-16-10-19(33-23(16)31(29-13)12-14-6-7-15(24)9-18(14)25)21(32)17(11-26)22-28-27-20-5-3-2-4-8-30(20)22/h6-7,9-10,17H,2-5,8,12H2,1H3
• InChIKey: MYKDIZHUPJFEGS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 89.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?

The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile (CID 112821794) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile.

What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?

The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)C(C#N)c3nnc4n3CCCCC4)cc12.

What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?

The InChIKey is MYKDIZHUPJFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6OS/c1-13-16-10-19(33-23(16)31(29-13)12-14-6-7-15(24)9-18(14)25)21(32)17(11-26)22-28-27-20-5-3-2-4-8-30(20)22/h6-7,9-10,17H,2-5,8,12H2,1H3.

What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile?

3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile has a molecular weight of 499.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanenitrile is sourced from PubChem (CID 112821794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).