1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole

C17H17N3S — CID 155516520

IUPAC1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole
SMILESc1ccc2c(c1)CCCCC2n1cc(-c2ccsc2)nn1
InChIInChI=1S/C17H17N3S/c1-3-7-15-13(5-1)6-2-4-8-17(15)20-11-16(18-19-20)14-9-10-21-12-14/h1,3,5,7,9-12,17H,2,4,6,8H2
InChIKeyMUNVSUGVRALNHZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.32
Rot. Bonds2

About 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole

1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole (PubChem CID 155516520) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole
PubChem CID155516520
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole
SMILESc1ccc2c(c1)CCCCC2n1cc(-c2ccsc2)nn1
InChIInChI=1S/C17H17N3S/c1-3-7-15-13(5-1)6-2-4-8-17(15)20-11-16(18-19-20)14-9-10-21-12-14/h1,3,5,7,9-12,17H,2,4,6,8H2
InChIKeyMUNVSUGVRALNHZ-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole (CID 155516520) is 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole is c1ccc2c(c1)CCCCC2n1cc(-c2ccsc2)nn1.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole?
The InChIKey is MUNVSUGVRALNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)6-2-4-8-17(15)20-11-16(18-19-20)14-9-10-21-12-14/h1,3,5,7,9-12,17H,2,4,6,8H2.
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole?
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole has a molecular weight of 295.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-thiophen-3-yltriazole is sourced from PubChem (CID 155516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).