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

C13H7ClN6S — CID 5306693

IUPAC6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1
InChIInChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-19-20-11(17-18-13(20)21-12)10-7-15-5-6-16-10/h1-7H
InChIKeyYRVLHUGYWKSVFY-UHFFFAOYSA-N
MW314.76 g/mol
LogP2.96
Rot. Bonds2

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

6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5306693) has the molecular formula C13H7ClN6S and a molecular weight of 314.76 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5306693
Molecular FormulaC13H7ClN6S
Molecular Weight314.76 g/mol
Exact Mass314.01
IUPAC Name6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1
InChIInChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-19-20-11(17-18-13(20)21-12)10-7-15-5-6-16-10/h1-7H
InChIKeyYRVLHUGYWKSVFY-UHFFFAOYSA-N
XLogP2.96
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5306693) is 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YRVLHUGYWKSVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN6S/c14-9-3-1-8(2-4-9)12-19-20-11(17-18-13(20)21-12)10-7-15-5-6-16-10/h1-7H.
What are the key properties of 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.76 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5306693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).