2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide

C23H22ClN7O2 — CID 159410302

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide (PubChem CID 159410302) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide
• PubChem CID: 159410302
• Molecular Formula: C23H22ClN7O2
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)c(C#N)c1
• InChI: InChI=1S/C23H22ClN7O2/c1-13(2)27-21(32)12-33-16-5-6-17(15(8-16)10-25)23-28-20(31(3)30-23)9-14-4-7-19-18(22(14)24)11-26-29-19/h4-8,11,13H,9,12H2,1-3H3,(H,26,29)(H,27,32)
• InChIKey: LOMKLJWPLZTTIW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 121.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide (CID 159410302) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)c(C#N)c1.

What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide?

The InChIKey is LOMKLJWPLZTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-13(2)27-21(32)12-33-16-5-6-17(15(8-16)10-25)23-28-20(31(3)30-23)9-14-4-7-19-18(22(14)24)11-26-29-19/h4-8,11,13H,9,12H2,1-3H3,(H,26,29)(H,27,32).

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide has a molecular weight of 463.93 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 159410302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).