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

C32H31N7O3S — CID 20655244

IUPACbenzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCOCc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1
InChIInChI=1S/C32H31N7O3S/c1-2-3-4-5-8-19-41-22-23-11-17-27(18-12-23)38-21-26(20-33-38)31-36-35-30(43-31)24-13-15-25(16-14-24)32(40)42-39-29-10-7-6-9-28(29)34-37-39/h6-7,9-18,20-21H,2-5,8,19,22H2,1H3
InChIKeyJABRPIXBJVZDBW-UHFFFAOYSA-N
MW593.71 g/mol
LogP6.56
Rot. Bonds13

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

benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655244) has the molecular formula C32H31N7O3S and a molecular weight of 593.71 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655244
Molecular FormulaC32H31N7O3S
Molecular Weight593.71 g/mol
Exact Mass593.22
IUPAC Namebenzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCCCCOCc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1
InChIInChI=1S/C32H31N7O3S/c1-2-3-4-5-8-19-41-22-23-11-17-27(18-12-23)38-21-26(20-33-38)31-36-35-30(43-31)24-13-15-25(16-14-24)32(40)42-39-29-10-7-6-9-28(29)34-37-39/h6-7,9-18,20-21H,2-5,8,19,22H2,1H3
InChIKeyJABRPIXBJVZDBW-UHFFFAOYSA-N
XLogP6.56
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655244) is benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is CCCCCCCOCc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is JABRPIXBJVZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3S/c1-2-3-4-5-8-19-41-22-23-11-17-27(18-12-23)38-21-26(20-33-38)31-36-35-30(43-31)24-13-15-25(16-14-24)32(40)42-39-29-10-7-6-9-28(29)34-37-39/h6-7,9-18,20-21H,2-5,8,19,22H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 593.71 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).