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

C22H17N5OS — CID 25146587

IUPAC2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccccc1-c1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1
InChIInChI=1S/C22H17N5OS/c23-19-9-5-4-8-18(19)21-26-27-20(24-25-22(27)29-21)14-28-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14,23H2
InChIKeyLPCWNYBCYAPWIS-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.68
Rot. Bonds5

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

2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 25146587) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID25146587
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccccc1-c1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1
InChIInChI=1S/C22H17N5OS/c23-19-9-5-4-8-18(19)21-26-27-20(24-25-22(27)29-21)14-28-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14,23H2
InChIKeyLPCWNYBCYAPWIS-UHFFFAOYSA-N
XLogP4.68
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 25146587) is 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is Nc1ccccc1-c1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1.
What is the InChIKey of 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is LPCWNYBCYAPWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c23-19-9-5-4-8-18(19)21-26-27-20(24-25-22(27)29-21)14-28-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14,23H2.
What are the key properties of 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 399.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 25146587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).