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

C16H13N5S — CID 1234088

IUPAC6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5S/c1-2-4-12(5-3-1)6-7-14-20-21-15(18-19-16(21)22-14)13-8-10-17-11-9-13/h1-5,8-11H,6-7H2
InChIKeyNMZPCHXMOCLPDB-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.03
Rot. Bonds4

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

6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1234088) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1234088
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5S/c1-2-4-12(5-3-1)6-7-14-20-21-15(18-19-16(21)22-14)13-8-10-17-11-9-13/h1-5,8-11H,6-7H2
InChIKeyNMZPCHXMOCLPDB-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 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1234088) is 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NMZPCHXMOCLPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-2-4-12(5-3-1)6-7-14-20-21-15(18-19-16(21)22-14)13-8-10-17-11-9-13/h1-5,8-11H,6-7H2.
What are the key properties of 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-phenylethyl)-3-pyridin-4-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 6-(2-phenylethyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1234088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).