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

C17H12N6OS — CID 59339198

IUPAC4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILES[C-]#[N+]c1cccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)c1
InChIInChI=1S/C17H12N6OS/c1-18-12-3-2-4-13(10-12)19-16-22-23-15(20-21-17(23)25-16)9-11-5-7-14(24)8-6-11/h2-8,10,24H,9H2,(H,19,22)
InChIKeyFVYRRERIRVLDRC-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.78
Rot. Bonds4

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

4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 59339198) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID59339198
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILES[C-]#[N+]c1cccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)c1
InChIInChI=1S/C17H12N6OS/c1-18-12-3-2-4-13(10-12)19-16-22-23-15(20-21-17(23)25-16)9-11-5-7-14(24)8-6-11/h2-8,10,24H,9H2,(H,19,22)
InChIKeyFVYRRERIRVLDRC-UHFFFAOYSA-N
XLogP3.78
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 59339198) is 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is [C-]#[N+]c1cccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)c1.
What is the InChIKey of 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is FVYRRERIRVLDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c1-18-12-3-2-4-13(10-12)19-16-22-23-15(20-21-17(23)25-16)9-11-5-7-14(24)8-6-11/h2-8,10,24H,9H2,(H,19,22).
What are the key properties of 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 348.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-isocyanoanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 59339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).