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

C16H12ClN5OS — CID 59339159

IUPAC4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H12ClN5OS/c17-11-2-1-3-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-4-6-13(23)7-5-10/h1-7,9,23H,8H2,(H,18,21)
InChIKeySNAGXDMMOSASIP-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.88
Rot. Bonds4

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

4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 59339159) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID59339159
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H12ClN5OS/c17-11-2-1-3-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-4-6-13(23)7-5-10/h1-7,9,23H,8H2,(H,18,21)
InChIKeySNAGXDMMOSASIP-UHFFFAOYSA-N
XLogP3.88
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 59339159) is 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is SNAGXDMMOSASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c17-11-2-1-3-12(9-11)18-15-21-22-14(19-20-16(22)24-15)8-10-4-6-13(23)7-5-10/h1-7,9,23H,8H2,(H,18,21).
What are the key properties of 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 357.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 59339159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).