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

C25H17N7O2S — CID 20655245

IUPACbenzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1
InChIInChI=1S/C25H17N7O2S/c1-16-6-12-20(13-7-16)31-15-19(14-26-31)24-29-28-23(35-24)17-8-10-18(11-9-17)25(33)34-32-22-5-3-2-4-21(22)27-30-32/h2-15H,1H3
InChIKeyOFCPBRMFESSCSE-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.38
Rot. Bonds5

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

benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655245) has the molecular formula C25H17N7O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655245
Molecular FormulaC25H17N7O2S
Molecular Weight479.53 g/mol
Exact Mass479.12
IUPAC Namebenzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1
InChIInChI=1S/C25H17N7O2S/c1-16-6-12-20(13-7-16)31-15-19(14-26-31)24-29-28-23(35-24)17-8-10-18(11-9-17)25(33)34-32-22-5-3-2-4-21(22)27-30-32/h2-15H,1H3
InChIKeyOFCPBRMFESSCSE-UHFFFAOYSA-N
XLogP4.38
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655242
Benzotriazol-1-yl 4-[5-[1-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655243
Benzotriazol-1-yl 4-[5-[1-[4-(heptoxymethyl)phenyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655244
1-[4-[5-[4-[4-(4-methylcyclohexyl)-1-piperazinyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoyloxy]-1H-1,2,3-benzotriazole
CID 20655255
Benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655260
Benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655265
Methyl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655658
Benzotriazol-1-yl 4-[5-[4-[4-(4-methylidenecyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 22492880
Benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 22492883
Benzotriazol-1-yl 4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 53710336
Benzotriazol-1-yl 4-[5-(1-decylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]benzoate
CID 54371705
methyl 4-[5-[4-(2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 69678854

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655245) is benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is Cc1ccc(-n2cc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cn2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is OFCPBRMFESSCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N7O2S/c1-16-6-12-20(13-7-16)31-15-19(14-26-31)24-29-28-23(35-24)17-8-10-18(11-9-17)25(33)34-32-22-5-3-2-4-21(22)27-30-32/h2-15H,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 479.53 g/mol, XLogP of 4.38, 5 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-(4-methylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).