1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole

C20H15N3S2 — CID 57414801

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccsc2)nn1
InChIInChI=1S/C20H15N3S2/c1-13(23-11-18(21-22-23)15-8-9-24-12-15)14-6-7-20-17(10-14)16-4-2-3-5-19(16)25-20/h2-13H,1H3
InChIKeyHVNLNIUOHMSIGD-UHFFFAOYSA-N
MW361.50 g/mol
LogP5.98
Rot. Bonds3

About 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole

1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole (PubChem CID 57414801) has the molecular formula C20H15N3S2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole
PubChem CID57414801
Molecular FormulaC20H15N3S2
Molecular Weight361.50 g/mol
Exact Mass361.07
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccsc2)nn1
InChIInChI=1S/C20H15N3S2/c1-13(23-11-18(21-22-23)15-8-9-24-12-15)14-6-7-20-17(10-14)16-4-2-3-5-19(16)25-20/h2-13H,1H3
InChIKeyHVNLNIUOHMSIGD-UHFFFAOYSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 55.98
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-thiophen-3-yltriazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole (CID 57414801) is 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccsc2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole?
The InChIKey is HVNLNIUOHMSIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S2/c1-13(23-11-18(21-22-23)15-8-9-24-12-15)14-6-7-20-17(10-14)16-4-2-3-5-19(16)25-20/h2-13H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole?
1-(1-dibenzothiophen-2-ylethyl)-4-thiophen-3-yltriazole has a molecular weight of 361.50 g/mol, XLogP of 5.98, 3 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-thiophen-3-yltriazole is sourced from PubChem (CID 57414801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).