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

C28H31N7O2S — CID 54371705

IUPACbenzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCCCCn1cc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cn1
InChIInChI=1S/C28H31N7O2S/c1-2-3-4-5-6-7-8-11-18-34-20-23(19-29-34)27-32-31-26(38-27)21-14-16-22(17-15-21)28(36)37-35-25-13-10-9-12-24(25)30-33-35/h9-10,12-17,19-20H,2-8,11,18H2,1H3
InChIKeyUTQUZUPNVNQJIV-UHFFFAOYSA-N
MW529.67 g/mol
LogP6.22
Rot. Bonds13

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

benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 54371705) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID54371705
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Namebenzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCCCCn1cc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cn1
InChIInChI=1S/C28H31N7O2S/c1-2-3-4-5-6-7-8-11-18-34-20-23(19-29-34)27-32-31-26(38-27)21-14-16-22(17-15-21)28(36)37-35-25-13-10-9-12-24(25)30-33-35/h9-10,12-17,19-20H,2-8,11,18H2,1H3
InChIKeyUTQUZUPNVNQJIV-UHFFFAOYSA-N
XLogP6.22
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate (CID 54371705) is benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate is CCCCCCCCCCn1cc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cn1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is UTQUZUPNVNQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-2-3-4-5-6-7-8-11-18-34-20-23(19-29-34)27-32-31-26(38-27)21-14-16-22(17-15-21)28(36)37-35-25-13-10-9-12-24(25)30-33-35/h9-10,12-17,19-20H,2-8,11,18H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 529.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 54371705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).