N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C16H11ClFN5S — CID 59339051

IUPACN-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESFc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11ClFN5S/c17-11-2-1-3-13(9-11)19-15-22-23-14(20-21-16(23)24-15)8-10-4-6-12(18)7-5-10/h1-7,9H,8H2,(H,19,22)
InChIKeyCNJMFLKOBWPTEO-UHFFFAOYSA-N
MW359.82 g/mol
LogP4.31
Rot. Bonds4

About N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 59339051) has the molecular formula C16H11ClFN5S and a molecular weight of 359.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID59339051
Molecular FormulaC16H11ClFN5S
Molecular Weight359.82 g/mol
Exact Mass359.04
IUPAC NameN-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESFc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C16H11ClFN5S/c17-11-2-1-3-13(9-11)19-15-22-23-14(20-21-16(23)24-15)8-10-4-6-12(18)7-5-10/h1-7,9H,8H2,(H,19,22)
InChIKeyCNJMFLKOBWPTEO-UHFFFAOYSA-N
XLogP4.31
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3-Chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]-2-fluorophenol
CID 59339087
3-benzyl-N-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 972644
N-(4-chlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 18874530
3-(2-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971272
N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971494
3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971495
N-(4-bromophenyl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971496
N,3-bis(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971497
N-(4-bromophenyl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971498
3-[1-[4-(2-methylpropyl)phenyl]ethyl]-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146589
N-(4-fluorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 25146784
3-(2-chlorophenyl)-N-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 972791

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 59339051) is N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Fc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is CNJMFLKOBWPTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5S/c17-11-2-1-3-13(9-11)19-15-22-23-14(20-21-16(23)24-15)8-10-4-6-12(18)7-5-10/h1-7,9H,8H2,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 359.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 59339051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).