benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C29H21N5O2S — CID 20655262

About benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655262) has the molecular formula C29H21N5O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655262
• Molecular Formula: C29H21N5O2S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.14
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: CCc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
• InChI: InChI=1S/C29H21N5O2S/c1-2-19-7-9-20(10-8-19)21-11-13-22(14-12-21)27-31-32-28(37-27)23-15-17-24(18-16-23)29(35)36-34-26-6-4-3-5-25(26)30-33-34/h3-18H,2H2,1H3
• InChIKey: NVOCUACXHOAMIP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655262) is benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CCc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is NVOCUACXHOAMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2S/c1-2-19-7-9-20(10-8-19)21-11-13-22(14-12-21)27-31-32-28(37-27)23-15-17-24(18-16-23)29(35)36-34-26-6-4-3-5-25(26)30-33-34/h3-18H,2H2,1H3.

What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 503.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[4-(4-ethylphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).