6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H21FN6OS — CID 50944791

IUPAC6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1
InChIInChI=1S/C21H21FN6OS/c22-16-6-8-18(9-7-16)29-15-20-25-28-19(23-24-21(28)30-20)14-26-10-12-27(13-11-26)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyFGEOJYUQHUZINT-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.23
Rot. Bonds6

About 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 50944791) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID50944791
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1
InChIInChI=1S/C21H21FN6OS/c22-16-6-8-18(9-7-16)29-15-20-25-28-19(23-24-21(28)30-20)14-26-10-12-27(13-11-26)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyFGEOJYUQHUZINT-UHFFFAOYSA-N
XLogP3.23
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(Phenoxymethyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662259
3-(Benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666068
4-(3-Fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521132
3-(Phenoxymethyl)-7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 44567474
4-(2-Fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521030
4-(4-Fluorophenyl)-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521136
3-[(4-Fluorophenoxy)methyl]-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471491
6-[(4-Fluorophenoxy)methyl]-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020914
4-[3-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 8034847
[3-(1-ethyl-3-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl 4-fluorophenyl ether
CID 985797
2-[[5-[(2-Fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2085937
2-[[5-[(2-Fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2649322

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 50944791) is 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FGEOJYUQHUZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c22-16-6-8-18(9-7-16)29-15-20-25-28-19(23-24-21(28)30-20)14-26-10-12-27(13-11-26)17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 424.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenoxy)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 50944791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).