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

C10H7ClN4S — CID 662911

IUPAC3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C10H7ClN4S/c1-6-14-15-9(12-13-10(15)16-6)7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyRKYXCSQSXNGOFN-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.81
Rot. Bonds1

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

3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662911) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662911
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C10H7ClN4S/c1-6-14-15-9(12-13-10(15)16-6)7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyRKYXCSQSXNGOFN-UHFFFAOYSA-N
XLogP2.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662911) is 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1.
What is the InChIKey of 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RKYXCSQSXNGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c1-6-14-15-9(12-13-10(15)16-6)7-2-4-8(11)5-3-7/h2-5H,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 250.71 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).