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

C22H15N5O3S — CID 22713240

IUPACbenzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOc1ccc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cc1
InChIInChI=1S/C22H15N5O3S/c1-29-17-12-10-15(11-13-17)21-25-24-20(31-21)14-6-8-16(9-7-14)22(28)30-27-19-5-3-2-4-18(19)23-26-27/h2-13H,1H3
InChIKeyWEOFYMRDJQRTCT-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.89
Rot. Bonds5

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

benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22713240) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID22713240
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Namebenzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOc1ccc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cc1
InChIInChI=1S/C22H15N5O3S/c1-29-17-12-10-15(11-13-17)21-25-24-20(31-21)14-6-8-16(9-7-14)22(28)30-27-19-5-3-2-4-18(19)23-26-27/h2-13H,1H3
InChIKeyWEOFYMRDJQRTCT-UHFFFAOYSA-N
XLogP3.89
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate (CID 22713240) is benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is COc1ccc(-c2nnc(-c3ccc(C(=O)On4nnc5ccccc54)cc3)s2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is WEOFYMRDJQRTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c1-29-17-12-10-15(11-13-17)21-25-24-20(31-21)14-6-8-16(9-7-14)22(28)30-27-19-5-3-2-4-18(19)23-26-27/h2-13H,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 429.46 g/mol, XLogP of 3.89, 5 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-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).