6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H9ClF2N4S — CID 42569320

IUPAC6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(F)cc(Cc2nnc3sc(-c4ccc(Cl)cc4)nn23)c1
InChIInChI=1S/C16H9ClF2N4S/c17-11-3-1-10(2-4-11)15-22-23-14(20-21-16(23)24-15)7-9-5-12(18)8-13(19)6-9/h1-6,8H,7H2
InChIKeyYFQJAIYJVXGSNZ-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.38
Rot. Bonds3

About 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42569320) has the molecular formula C16H9ClF2N4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42569320
Molecular FormulaC16H9ClF2N4S
Molecular Weight362.79 g/mol
Exact Mass362.02
IUPAC Name6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(F)cc(Cc2nnc3sc(-c4ccc(Cl)cc4)nn23)c1
InChIInChI=1S/C16H9ClF2N4S/c17-11-3-1-10(2-4-11)15-22-23-14(20-21-16(23)24-15)7-9-5-12(18)8-13(19)6-9/h1-6,8H,7H2
InChIKeyYFQJAIYJVXGSNZ-UHFFFAOYSA-N
XLogP4.38
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638083
6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052874
3-[(3,5-difluorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29133906
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841773
3-[(3,5-difluorophenyl)methyl]-6-(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71708542
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
6-(4-bromophenyl)-3-[(5-chloro-2H-indazol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 175639942
3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020864
6-(3-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304611
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42569320) is 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(F)cc(Cc2nnc3sc(-c4ccc(Cl)cc4)nn23)c1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YFQJAIYJVXGSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N4S/c17-11-3-1-10(2-4-11)15-22-23-14(20-21-16(23)24-15)7-9-5-12(18)8-13(19)6-9/h1-6,8H,7H2.
What are the key properties of 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 362.79 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42569320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).