4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol

C16H11Cl2N5OS — CID 59339210

IUPAC4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cc(Cl)cc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11Cl2N5OS/c17-10-6-11(18)8-12(7-10)19-15-22-23-14(20-21-16(23)25-15)5-9-1-3-13(24)4-2-9/h1-4,6-8,24H,5H2,(H,19,22)
InChIKeyPTAMSAIXPMCGBP-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.53
Rot. Bonds4

About 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol

4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 59339210) has the molecular formula C16H11Cl2N5OS and a molecular weight of 392.27 g/mol. Its IUPAC name is 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID59339210
Molecular FormulaC16H11Cl2N5OS
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cc(Cl)cc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11Cl2N5OS/c17-10-6-11(18)8-12(7-10)19-15-22-23-14(20-21-16(23)25-15)5-9-1-3-13(24)4-2-9/h1-4,6-8,24H,5H2,(H,19,22)
InChIKeyPTAMSAIXPMCGBP-UHFFFAOYSA-N
XLogP4.53
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 59339210) is 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3sc(Nc4cc(Cl)cc(Cl)c4)nn23)cc1.
What is the InChIKey of 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is PTAMSAIXPMCGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS/c17-10-6-11(18)8-12(7-10)19-15-22-23-14(20-21-16(23)25-15)5-9-1-3-13(24)4-2-9/h1-4,6-8,24H,5H2,(H,19,22).
What are the key properties of 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 392.27 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-dichloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 59339210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).