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

C22H17N5OS — CID 25146591

IUPACN-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H17N5OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)28-15-20-24-25-22-27(20)26-21(29-22)23-18-9-5-2-6-10-18/h1-14H,15H2,(H,23,26)
InChIKeyZVUWFMNFAZBDJM-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.18
Rot. Bonds6

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

N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146591) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID25146591
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC NameN-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H17N5OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)28-15-20-24-25-22-27(20)26-21(29-22)23-18-9-5-2-6-10-18/h1-14H,15H2,(H,23,26)
InChIKeyZVUWFMNFAZBDJM-UHFFFAOYSA-N
XLogP5.18
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-[3-[(4-Phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 25146587
N-(2,4-dimethylphenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146592
4-[3-[(4-Phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 25146692
N-butyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146785
N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146786
N-(2-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 25187355
N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 25187638
3-[1-(6-methoxynaphthalen-2-yl)ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 44432732
N-(4-fluorophenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 44432733
N-(2,4-dimethylphenyl)-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 44432734
2-{[5-[(4-Tert-butylphenoxy)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-phenylacetamide
CID 4586837

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146591) is N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is c1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1.
What is the InChIKey of N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is ZVUWFMNFAZBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)28-15-20-24-25-22-27(20)26-21(29-22)23-18-9-5-2-6-10-18/h1-14H,15H2,(H,23,26).
What are the key properties of N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 399.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).