6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H17N5S2 — CID 52945910

IUPAC6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(C2Nn3c(nnc3-c3nc(C(C)C)cs3)S2)cc1
InChIInChI=1S/C16H17N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9,14,20H,1-3H3
InChIKeyFBFSIUAMMFKKJQ-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.18
Rot. Bonds3

About 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52945910) has the molecular formula C16H17N5S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52945910
Molecular FormulaC16H17N5S2
Molecular Weight343.48 g/mol
Exact Mass343.09
IUPAC Name6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(C2Nn3c(nnc3-c3nc(C(C)C)cs3)S2)cc1
InChIInChI=1S/C16H17N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9,14,20H,1-3H3
InChIKeyFBFSIUAMMFKKJQ-UHFFFAOYSA-N
XLogP4.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52945910) is 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(C2Nn3c(nnc3-c3nc(C(C)C)cs3)S2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FBFSIUAMMFKKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S2/c1-9(2)12-8-22-15(17-12)13-18-19-16-21(13)20-14(23-16)11-6-4-10(3)5-7-11/h4-9,14,20H,1-3H3.
What are the key properties of 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 343.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52945910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).