1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone

C26H23N5O — CID 68720647

IUPAC1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone
SMILESCC(=O)n1nc(C)c2cc(-c3nnn(Cc4ccccc4)c3-c3ccccc3C)ccc21
InChIInChI=1S/C26H23N5O/c1-17-9-7-8-12-22(17)26-25(27-29-30(26)16-20-10-5-4-6-11-20)21-13-14-24-23(15-21)18(2)28-31(24)19(3)32/h4-15H,16H2,1-3H3
InChIKeyQWGHMCNMVWBTAF-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.29
Rot. Bonds4

About 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone

1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone (PubChem CID 68720647) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone
PubChem CID68720647
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone
SMILESCC(=O)n1nc(C)c2cc(-c3nnn(Cc4ccccc4)c3-c3ccccc3C)ccc21
InChIInChI=1S/C26H23N5O/c1-17-9-7-8-12-22(17)26-25(27-29-30(26)16-20-10-5-4-6-11-20)21-13-14-24-23(15-21)18(2)28-31(24)19(3)32/h4-15H,16H2,1-3H3
InChIKeyQWGHMCNMVWBTAF-UHFFFAOYSA-N
XLogP5.29
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone?
The IUPAC name of 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone (CID 68720647) is 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone is CC(=O)n1nc(C)c2cc(-c3nnn(Cc4ccccc4)c3-c3ccccc3C)ccc21.
What is the InChIKey of 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone?
The InChIKey is QWGHMCNMVWBTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-9-7-8-12-22(17)26-25(27-29-30(26)16-20-10-5-4-6-11-20)21-13-14-24-23(15-21)18(2)28-31(24)19(3)32/h4-15H,16H2,1-3H3.
What are the key properties of 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone?
1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone is sourced from PubChem (CID 68720647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).