1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone

C20H18ClN5O2 — CID 162477218

IUPAC1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone
SMILESCC(=O)c1cc(Cl)c2nnn(-c3ccc4cnn(C5CCCCO5)c4c3)c2c1
InChIInChI=1S/C20H18ClN5O2/c1-12(27)14-8-16(21)20-18(9-14)25(24-23-20)15-6-5-13-11-22-26(17(13)10-15)19-4-2-3-7-28-19/h5-6,8-11,19H,2-4,7H2,1H3
InChIKeySSWVEGGDXIPSND-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.33
Rot. Bonds3

About 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone

1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone (PubChem CID 162477218) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone
PubChem CID162477218
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone
SMILESCC(=O)c1cc(Cl)c2nnn(-c3ccc4cnn(C5CCCCO5)c4c3)c2c1
InChIInChI=1S/C20H18ClN5O2/c1-12(27)14-8-16(21)20-18(9-14)25(24-23-20)15-6-5-13-11-22-26(17(13)10-15)19-4-2-3-7-28-19/h5-6,8-11,19H,2-4,7H2,1H3
InChIKeySSWVEGGDXIPSND-UHFFFAOYSA-N
XLogP4.33
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone?
The IUPAC name of 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone (CID 162477218) is 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone?
The canonical SMILES for 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone is CC(=O)c1cc(Cl)c2nnn(-c3ccc4cnn(C5CCCCO5)c4c3)c2c1.
What is the InChIKey of 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone?
The InChIKey is SSWVEGGDXIPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-12(27)14-8-16(21)20-18(9-14)25(24-23-20)15-6-5-13-11-22-26(17(13)10-15)19-4-2-3-7-28-19/h5-6,8-11,19H,2-4,7H2,1H3.
What are the key properties of 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone?
1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone has a molecular weight of 395.85 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-3-[1-(oxan-2-yl)indazol-6-yl]benzotriazol-5-yl]ethanone is sourced from PubChem (CID 162477218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).