N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C20H21N5OS — CID 25146785

IUPACN-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCCCNc1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1
InChIInChI=1S/C20H21N5OS/c1-2-3-13-21-19-24-25-18(22-23-20(25)27-19)14-26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,21,24)
InChIKeyWBAUHRFWEKPOFP-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.64
Rot. Bonds8

About N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146785) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146785
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCCCCNc1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1
InChIInChI=1S/C20H21N5OS/c1-2-3-13-21-19-24-25-18(22-23-20(25)27-19)14-26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,21,24)
InChIKeyWBAUHRFWEKPOFP-UHFFFAOYSA-N
XLogP4.64
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-Methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44592621
6-Benzyl-3-(phenoxymethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972347
3-[(2-Methylphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850296
3-Benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2229418
6-Phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25146501
N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146591
N-butyl-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 44432731
3-(Phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620972
N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylacetamide
CID 6625750
3-Tert-butyl-6-[(4-methylphenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840518
N-{3-[(4-Methylphenoxy)methyl]-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazol-6-YL}pentanamide
CID 22517870
N-{3-Butyl-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazol-6-YL}-2-(3,4-dimethylphenoxy)acetamide
CID 22517934

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146785) is N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is CCCCNc1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1.
What is the InChIKey of N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is WBAUHRFWEKPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-3-13-21-19-24-25-18(22-23-20(25)27-19)14-26-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,21,24).
What are the key properties of N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 379.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).