1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole

C24H21N3OS — CID 57414675

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(COCc2ccccc2)nn1
InChIInChI=1S/C24H21N3OS/c1-17(19-11-12-24-22(13-19)21-9-5-6-10-23(21)29-24)27-14-20(25-26-27)16-28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyHEQLIPYYKBYZNB-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.97
Rot. Bonds6

About 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole

1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole (PubChem CID 57414675) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole
PubChem CID57414675
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(COCc2ccccc2)nn1
InChIInChI=1S/C24H21N3OS/c1-17(19-11-12-24-22(13-19)21-9-5-6-10-23(21)29-24)27-14-20(25-26-27)16-28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeyHEQLIPYYKBYZNB-UHFFFAOYSA-N
XLogP5.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole (CID 57414675) is 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(COCc2ccccc2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole?
The InChIKey is HEQLIPYYKBYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-17(19-11-12-24-22(13-19)21-9-5-6-10-23(21)29-24)27-14-20(25-26-27)16-28-15-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole has a molecular weight of 399.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dibenzothiophen-2-ylethyl)-4-(phenylmethoxymethyl)triazole is sourced from PubChem (CID 57414675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).