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

C31H25N5O3S — CID 20655257

IUPACbenzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O3S/c1-2-3-20-38-26-18-16-22(17-19-26)21-8-10-23(11-9-21)29-33-34-30(40-29)24-12-14-25(15-13-24)31(37)39-36-28-7-5-4-6-27(28)32-35-36/h4-19H,2-3,20H2,1H3
InChIKeyGPIBEKIPXIAXFD-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.73
Rot. Bonds9

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

benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655257) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655257
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1
InChIInChI=1S/C31H25N5O3S/c1-2-3-20-38-26-18-16-22(17-19-26)21-8-10-23(11-9-21)29-33-34-30(40-29)24-12-14-25(15-13-24)31(37)39-36-28-7-5-4-6-27(28)32-35-36/h4-19H,2-3,20H2,1H3
InChIKeyGPIBEKIPXIAXFD-UHFFFAOYSA-N
XLogP6.73
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate 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 benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655257) is benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is GPIBEKIPXIAXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-2-3-20-38-26-18-16-22(17-19-26)21-8-10-23(11-9-21)29-33-34-30(40-29)24-12-14-25(15-13-24)31(37)39-36-28-7-5-4-6-27(28)32-35-36/h4-19H,2-3,20H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 547.64 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-(4-butoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).