3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H10Cl2N6S — CID 45495907

IUPAC3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(-c4cc(Cl)ccc4Cl)nnc3s2)cnn1C
InChIInChI=1S/C14H10Cl2N6S/c1-7-10(6-17-21(7)2)13-20-22-12(18-19-14(22)23-13)9-5-8(15)3-4-11(9)16/h3-6H,1-2H3
InChIKeyOYSNUHWTTCDWQH-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.87
Rot. Bonds2

About 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45495907) has the molecular formula C14H10Cl2N6S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45495907
Molecular FormulaC14H10Cl2N6S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nn3c(-c4cc(Cl)ccc4Cl)nnc3s2)cnn1C
InChIInChI=1S/C14H10Cl2N6S/c1-7-10(6-17-21(7)2)13-20-22-12(18-19-14(22)23-13)9-5-8(15)3-4-11(9)16/h3-6H,1-2H3
InChIKeyOYSNUHWTTCDWQH-UHFFFAOYSA-N
XLogP3.87
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45495907) is 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nn3c(-c4cc(Cl)ccc4Cl)nnc3s2)cnn1C.
What is the InChIKey of 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OYSNUHWTTCDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6S/c1-7-10(6-17-21(7)2)13-20-22-12(18-19-14(22)23-13)9-5-8(15)3-4-11(9)16/h3-6H,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 365.25 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-6-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45495907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).