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

C22H17N5OS — CID 25146692

IUPAC4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H17N5OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14,23H2
InChIKeyXGGZJDKHWQTFSR-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.68
Rot. Bonds5

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

4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 25146692) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID25146692
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESNc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H17N5OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14,23H2
InChIKeyXGGZJDKHWQTFSR-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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Related Compounds

2-Methoxy-5-[3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 141457987
4-{3-[(4-Chlorophenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
CID 405795
2-Methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 141457993
3-(Phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937458
{3-[3-(4-Methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}dimethylamine
CID 8037999
4-[3-[(4-Methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 16655890
2-[3-[(4-Ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 16656149
6-Phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25146501
2-[3-[(4-Phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 25146587
N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146591
N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146592
6-(4-Chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25146690

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 25146692) is 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is Nc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1.
What is the InChIKey of 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is XGGZJDKHWQTFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14,23H2.
What are the key properties of 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
4-[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 4-[3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 25146692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).