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

C14H13N7S — CID 30372121

IUPAC3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1
InChIInChI=1S/C14H13N7S/c1-8(2)10-7-11(17-16-10)12-18-19-14-21(12)20-13(22-14)9-3-5-15-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyRXOVVCZHIWGXCB-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.76
Rot. Bonds3

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

3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372121) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30372121
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1
InChIInChI=1S/C14H13N7S/c1-8(2)10-7-11(17-16-10)12-18-19-14-21(12)20-13(22-14)9-3-5-15-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyRXOVVCZHIWGXCB-UHFFFAOYSA-N
XLogP2.76
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372121) is 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1.
What is the InChIKey of 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RXOVVCZHIWGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c1-8(2)10-7-11(17-16-10)12-18-19-14-21(12)20-13(22-14)9-3-5-15-6-4-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 311.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yl-1H-pyrazol-3-yl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).