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

C18H15FN4S — CID 850646

IUPAC3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C18H15FN4S/c1-12-4-2-3-5-14(12)11-17-22-23-16(20-21-18(23)24-17)10-13-6-8-15(19)9-7-13/h2-9H,10-11H2,1H3
InChIKeyKCBUGYBVXLUORY-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.81
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850646) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850646
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nn2c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C18H15FN4S/c1-12-4-2-3-5-14(12)11-17-22-23-16(20-21-18(23)24-17)10-13-6-8-15(19)9-7-13/h2-9H,10-11H2,1H3
InChIKeyKCBUGYBVXLUORY-UHFFFAOYSA-N
XLogP3.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850646) is 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1Cc1nn2c(Cc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KCBUGYBVXLUORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4S/c1-12-4-2-3-5-14(12)11-17-22-23-16(20-21-18(23)24-17)10-13-6-8-15(19)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).