3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15FN4OS — CID 985750

IUPAC3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C18H15FN4OS/c1-12(24-15-5-3-2-4-6-15)17-22-23-16(20-21-18(23)25-17)11-13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyBGUIDXJMJUKZKZ-LBPRGKRZSA-N
MW354.41 g/mol
LogP4.06
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985750) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985750
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C18H15FN4OS/c1-12(24-15-5-3-2-4-6-15)17-22-23-16(20-21-18(23)25-17)11-13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyBGUIDXJMJUKZKZ-LBPRGKRZSA-N
XLogP4.06
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840666
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850645
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
2-[(1R)-1-(4-fluorophenoxy)ethyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 51570305
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
CID 96669147
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044
6-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985799

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985750) is 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@H](Oc1ccccc1)c1nn2c(Cc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BGUIDXJMJUKZKZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-12(24-15-5-3-2-4-6-15)17-22-23-16(20-21-18(23)25-17)11-13-7-9-14(19)10-8-13/h2-10,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).