6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H18N6S — CID 51043338

IUPAC6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nc(C(C)(C)C)cc1-c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C17H18N6S/c1-17(2,3)13-10-12(22(4)20-13)15-21-23-14(18-19-16(23)24-15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyHCQNSIUXLAOYBF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds2

About 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51043338) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51043338
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1nc(C(C)(C)C)cc1-c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C17H18N6S/c1-17(2,3)13-10-12(22(4)20-13)15-21-23-14(18-19-16(23)24-15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyHCQNSIUXLAOYBF-UHFFFAOYSA-N
XLogP3.55
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Tert-butylphenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848736
N,N-diethyl-4-[3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 665618
3-(1-Benzotriazolylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666318
1-methyl-5-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-phenyl-1H-thieno[2,3-c]pyrazole
CID 1484449
3-(1-Benzotriazolylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2028808
3-(allylthio)-5-[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]-4-methyl-4H-1,2,4-triazole
CID 2745000
3-(Benzotriazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666637
6-(1-ethyl-3-propyl-1H-pyrazol-5-yl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850311
3-(Benzotriazol-1-ylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1977548
1-{[6-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,2,3-benzotriazole
CID 2030255
6-(2-chloro-6-fluorobenzyl)-3-(1-ethyl-3-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4226598
4,6-Dimethyl-2-pyrimidinyl (3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl sulfide
CID 4611016

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51043338) is 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1nc(C(C)(C)C)cc1-c1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HCQNSIUXLAOYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-17(2,3)13-10-12(22(4)20-13)15-21-23-14(18-19-16(23)24-15)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butyl-1-methylpyrazol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51043338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).