3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N8S — CID 45492691

IUPAC3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1cc(-c2nn3c(C(C)C)nnc3s2)[nH]n1
InChIInChI=1S/C15H18N8S/c1-7(2)13-18-19-15-23(13)21-14(24-15)11-6-10(16-17-11)12-8(3)20-22(5)9(12)4/h6-7H,1-5H3,(H,16,17)
InChIKeySNMLVVCPEPXFMX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.72
Rot. Bonds3

About 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45492691) has the molecular formula C15H18N8S and a molecular weight of 342.43 g/mol. Its IUPAC name is 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45492691
Molecular FormulaC15H18N8S
Molecular Weight342.43 g/mol
Exact Mass342.14
IUPAC Name3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1cc(-c2nn3c(C(C)C)nnc3s2)[nH]n1
InChIInChI=1S/C15H18N8S/c1-7(2)13-18-19-15-23(13)21-14(24-15)11-6-10(16-17-11)12-8(3)20-22(5)9(12)4/h6-7H,1-5H3,(H,16,17)
InChIKeySNMLVVCPEPXFMX-UHFFFAOYSA-N
XLogP2.72
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45492691) is 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)c(C)c1-c1cc(-c2nn3c(C(C)C)nnc3s2)[nH]n1.
What is the InChIKey of 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SNMLVVCPEPXFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8S/c1-7(2)13-18-19-15-23(13)21-14(24-15)11-6-10(16-17-11)12-8(3)20-22(5)9(12)4/h6-7H,1-5H3,(H,16,17).
What are the key properties of 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45492691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).