3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H16N4S2 — CID 134716756

IUPAC3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)SCc1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C14H16N4S2/c1-14(2,3)19-9-11-15-16-13-18(11)17-12(20-13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyMPXFZMGFBWCCQO-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.88
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134716756) has the molecular formula C14H16N4S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134716756
Molecular FormulaC14H16N4S2
Molecular Weight304.44 g/mol
Exact Mass304.08
IUPAC Name3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)SCc1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C14H16N4S2/c1-14(2,3)19-9-11-15-16-13-18(11)17-12(20-13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyMPXFZMGFBWCCQO-UHFFFAOYSA-N
XLogP3.88
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134716756) is 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)SCc1nnc2sc(-c3ccccc3)nn12.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MPXFZMGFBWCCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S2/c1-14(2,3)19-9-11-15-16-13-18(11)17-12(20-13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 304.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134716756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).