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

C₂₁H₂₁Cl₂N₇O₂ — CID 139365738

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

2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139365738) has the molecular formula C₂₁H₂₁Cl₂N₇O₂ and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
• PubChem CID: 139365738
• Molecular Formula: C₂₁H₂₁Cl₂N₇O₂
• Molecular Weight: 474.35 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(Cl)c1
• InChI: InChI=1S/C21H21Cl2N7O2/c1-11(2)25-18(31)10-32-12-4-5-13(15(22)8-12)20-27-21(30(3)29-20)26-17-7-6-16-14(19(17)23)9-24-28-16/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29)
• InChIKey: FNAGVKXWJINGFW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.35
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (CID 139365738) is 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

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

The canonical SMILES for 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(Cl)c1.

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

The InChIKey is FNAGVKXWJINGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c1-11(2)25-18(31)10-32-12-4-5-13(15(22)8-12)20-27-21(30(3)29-20)26-17-7-6-16-14(19(17)23)9-24-28-16/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29).

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

2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 474.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139365738 — identifiers, structure, computed properties (public domain)

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