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

C16H9Cl2N5S — CID 5311819

IUPAC6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N5S/c17-12-3-1-10(13(18)9-12)2-4-14-22-23-15(20-21-16(23)24-14)11-5-7-19-8-6-11/h1-9H/b4-2+
InChIKeyRVJDUWBCBNHWHY-DUXPYHPUSA-N
MW374.26 g/mol
LogP4.72
Rot. Bonds3

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

6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5311819) has the molecular formula C16H9Cl2N5S and a molecular weight of 374.26 g/mol. Its IUPAC name is 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5311819
Molecular FormulaC16H9Cl2N5S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N5S/c17-12-3-1-10(13(18)9-12)2-4-14-22-23-15(20-21-16(23)24-14)11-5-7-19-8-6-11/h1-9H/b4-2+
InChIKeyRVJDUWBCBNHWHY-DUXPYHPUSA-N
XLogP4.72
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5311819) is 6-[(E)-2-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(/C=C/c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1.
What is the InChIKey of 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RVJDUWBCBNHWHY-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H9Cl2N5S/c17-12-3-1-10(13(18)9-12)2-4-14-22-23-15(20-21-16(23)24-14)11-5-7-19-8-6-11/h1-9H/b4-2+.
What are the key properties of 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 374.26 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5311819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).