3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H13N5S — CID 2988198

IUPAC3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nnc3sc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C16H13N5S/c1-2-5-12(6-3-1)8-9-14-18-19-16-21(14)20-15(22-16)13-7-4-10-17-11-13/h1-7,10-11H,8-9H2
InChIKeyIMYAPGAJNUBTBP-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2988198) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2988198
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nnc3sc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C16H13N5S/c1-2-5-12(6-3-1)8-9-14-18-19-16-21(14)20-15(22-16)13-7-4-10-17-11-13/h1-7,10-11H,8-9H2
InChIKeyIMYAPGAJNUBTBP-UHFFFAOYSA-N
XLogP3.03
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2988198) is 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nnc3sc(-c4cccnc4)nn23)cc1.
What is the InChIKey of 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IMYAPGAJNUBTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-2-5-12(6-3-1)8-9-14-18-19-16-21(14)20-15(22-16)13-7-4-10-17-11-13/h1-7,10-11H,8-9H2.
What are the key properties of 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 307.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).