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

C23H26N6O3 — CID 162055821

IUPAC2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Cc2ccc3[nH]ncc3c2)n(C)n1
InChIInChI=1S/C23H26N6O3/c1-14(2)25-22(30)13-32-17-6-7-18(20(11-17)31-4)23-26-21(29(3)28-23)10-15-5-8-19-16(9-15)12-24-27-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyYZDXOVGCSWHVBX-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.86
Rot. Bonds8

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

2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (PubChem CID 162055821) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
PubChem CID162055821
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Cc2ccc3[nH]ncc3c2)n(C)n1
InChIInChI=1S/C23H26N6O3/c1-14(2)25-22(30)13-32-17-6-7-18(20(11-17)31-4)23-26-21(29(3)28-23)10-15-5-8-19-16(9-15)12-24-27-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,27)(H,25,30)
InChIKeyYZDXOVGCSWHVBX-UHFFFAOYSA-N
XLogP2.86
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (CID 162055821) is 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is COc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Cc2ccc3[nH]ncc3c2)n(C)n1.
What is the InChIKey of 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The InChIKey is YZDXOVGCSWHVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14(2)25-22(30)13-32-17-6-7-18(20(11-17)31-4)23-26-21(29(3)28-23)10-15-5-8-19-16(9-15)12-24-27-19/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,27)(H,25,30).
What are the key properties of 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide has a molecular weight of 434.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 162055821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).