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

C27H23N5O2S — CID 20655273

IUPACbenzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C27H23N5O2S/c33-27(34-32-24-9-5-4-8-23(24)28-31-32)22-16-14-21(15-17-22)26-30-29-25(35-26)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-18H,1-3,6-7H2
InChIKeySTUOPLQEKUSUCB-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.93
Rot. Bonds5

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

benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655273) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655273
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Namebenzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C27H23N5O2S/c33-27(34-32-24-9-5-4-8-23(24)28-31-32)22-16-14-21(15-17-22)26-30-29-25(35-26)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-18H,1-3,6-7H2
InChIKeySTUOPLQEKUSUCB-UHFFFAOYSA-N
XLogP5.93
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 20655273) is benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(C4CCCCC4)cc3)s2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is STUOPLQEKUSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c33-27(34-32-24-9-5-4-8-23(24)28-31-32)22-16-14-21(15-17-22)26-30-29-25(35-26)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h4-5,8-18H,1-3,6-7H2.
What are the key properties of benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-(4-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 481.58 g/mol, XLogP of 5.93, 5 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-cyclohexylphenyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).