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

C16H13N5OS — CID 10314116

IUPAC3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5OS/c1-3-7-12(8-4-1)17-15-20-21-14(18-19-16(21)23-15)11-22-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyVBMYTODOPGPCEE-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.51
Rot. Bonds5

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

3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 10314116) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID10314116
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESc1ccc(Nc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5OS/c1-3-7-12(8-4-1)17-15-20-21-14(18-19-16(21)23-15)11-22-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyVBMYTODOPGPCEE-UHFFFAOYSA-N
XLogP3.51
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-Cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520820
3-Ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 865869
3-Isopropylsulfanyl-5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazole
CID 865870
2-[[5-(Phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetonitrile
CID 3167004
3-[3-Cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline
CID 71521458
3-(Phenoxymethyl)-7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 44567474
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
N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146786
3-Methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71520818
5-(Phenoxymethyl)-1-phenyl-1,2,4-triazol-3-amine
CID 24178148
2-Fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
CID 16737546

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 10314116) is 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is c1ccc(Nc2nn3c(COc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is VBMYTODOPGPCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-3-7-12(8-4-1)17-15-20-21-14(18-19-16(21)23-15)11-22-13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20).
What are the key properties of 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 323.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 10314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).