3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C25H17N9S — CID 52937101

IUPAC3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C25H17N9S/c1-3-9-17(10-4-1)23-19(15-32(29-23)18-11-5-2-6-12-18)24-30-34-22(27-28-25(34)35-24)16-33-21-14-8-7-13-20(21)26-31-33/h1-15H,16H2
InChIKeyLTMRNRJJSSMGFP-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.50
Rot. Bonds5

About 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52937101) has the molecular formula C25H17N9S and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52937101
Molecular FormulaC25H17N9S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn(-c3ccccc3)cc2-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIInChI=1S/C25H17N9S/c1-3-9-17(10-4-1)23-19(15-32(29-23)18-11-5-2-6-12-18)24-30-34-22(27-28-25(34)35-24)16-33-21-14-8-7-13-20(21)26-31-33/h1-15H,16H2
InChIKeyLTMRNRJJSSMGFP-UHFFFAOYSA-N
XLogP4.50
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644
3-(benzotriazol-1-ylmethyl)-6-[(Z)-2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92973272
3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666068
2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727567
1,3,4-triphenylpyrazole
CID 555882
benzotriazol-1-yl-(1,3-diphenylpyrazol-4-yl)methanone
CID 1409855
2-(benzimidazol-1-ylmethyl)-5-(1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazole
CID 52936885
3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989960
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694
3-(benzimidazol-1-ylmethyl)-6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665964
3-[(4-phenylpiperazin-1-yl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 47001174
2-[5-(benzotriazol-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 10759230

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52937101) is 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn(-c3ccccc3)cc2-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LTMRNRJJSSMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N9S/c1-3-9-17(10-4-1)23-19(15-32(29-23)18-11-5-2-6-12-18)24-30-34-22(27-28-25(34)35-24)16-33-21-14-8-7-13-20(21)26-31-33/h1-15H,16H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 475.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(1,3-diphenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).