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

C35H29N9O2S — CID 20655243

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

benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655243) has the molecular formula C35H29N9O2S and a molecular weight of 639.75 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655243
• Molecular Formula: C35H29N9O2S
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.22
• IUPAC Name: benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3cnn(-c4ccc(CN5CCN(c6ccccc6)CC5)cc4)c3)s2)cc1
• InChI: InChI=1S/C35H29N9O2S/c45-35(46-44-32-9-5-4-8-31(32)37-40-44)27-14-12-26(13-15-27)33-38-39-34(47-33)28-22-36-43(24-28)30-16-10-25(11-17-30)23-41-18-20-42(21-19-41)29-6-2-1-3-7-29/h1-17,22,24H,18-21,23H2
• InChIKey: MAZFQRQWUCLTOO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 107.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655243) is benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

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

The canonical SMILES for benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3cnn(-c4ccc(CN5CCN(c6ccccc6)CC5)cc4)c3)s2)cc1.

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

The InChIKey is MAZFQRQWUCLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N9O2S/c45-35(46-44-32-9-5-4-8-31(32)37-40-44)27-14-12-26(13-15-27)33-38-39-34(47-33)28-22-36-43(24-28)30-16-10-25(11-17-30)23-41-18-20-42(21-19-41)29-6-2-1-3-7-29/h1-17,22,24H,18-21,23H2.

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

benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 639.75 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).