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

C16H10ClN5S — CID 6229201

IUPAC6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H10ClN5S/c17-13-4-1-11(2-5-13)3-6-14-21-22-15(19-20-16(22)23-14)12-7-9-18-10-8-12/h1-10H/b6-3+
InChIKeyDCIZXDMRUHYURP-ZZXKWVIFSA-N
MW339.81 g/mol
LogP4.07
Rot. Bonds3

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

6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6229201) has the molecular formula C16H10ClN5S and a molecular weight of 339.81 g/mol. Its IUPAC name is 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6229201
Molecular FormulaC16H10ClN5S
Molecular Weight339.81 g/mol
Exact Mass339.03
IUPAC Name6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C16H10ClN5S/c17-13-4-1-11(2-5-13)3-6-14-21-22-15(19-20-16(22)23-14)12-7-9-18-10-8-12/h1-10H/b6-3+
InChIKeyDCIZXDMRUHYURP-ZZXKWVIFSA-N
XLogP4.07
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6229201) is 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DCIZXDMRUHYURP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H10ClN5S/c17-13-4-1-11(2-5-13)3-6-14-21-22-15(19-20-16(22)23-14)12-7-9-18-10-8-12/h1-10H/b6-3+.
What are the key properties of 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 339.81 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-chlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6229201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).