6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine

C18H12ClF3N6S — CID 156597757

IUPAC6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine
SMILESFC(F)(F)c1ccc(/C=N/Nc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C18H12ClF3N6S/c19-14-7-3-12(4-8-14)15-10-29-17-26-25-16(28(17)27-15)24-23-9-11-1-5-13(6-2-11)18(20,21)22/h1-9H,10H2,(H,24,25)/b23-9+
InChIKeyLZYBFQAZKJGJLL-NUGSKGIGSA-N
MW436.85 g/mol
LogP4.75
Rot. Bonds4

About 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine

6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine (PubChem CID 156597757) has the molecular formula C18H12ClF3N6S and a molecular weight of 436.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine
PubChem CID156597757
Molecular FormulaC18H12ClF3N6S
Molecular Weight436.85 g/mol
Exact Mass436.05
IUPAC Name6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine
SMILESFC(F)(F)c1ccc(/C=N/Nc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIInChI=1S/C18H12ClF3N6S/c19-14-7-3-12(4-8-14)15-10-29-17-26-25-16(28(17)27-15)24-23-9-11-1-5-13(6-2-11)18(20,21)22/h1-9H,10H2,(H,24,25)/b23-9+
InChIKeyLZYBFQAZKJGJLL-NUGSKGIGSA-N
XLogP4.75
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489
6-(4-fluorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 44789539
7-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]quinolin-4-amine
CID 3976117
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295460
N-[(E)-(3,4-difluorophenyl)methylideneamino]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 155542324
3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665096
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
4-[2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 169091862
3-(4-chlorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5350823
2,5-difluoro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 134123873

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine?
The IUPAC name of 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine (CID 156597757) is 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine is FC(F)(F)c1ccc(/C=N/Nc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine?
The InChIKey is LZYBFQAZKJGJLL-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H12ClF3N6S/c19-14-7-3-12(4-8-14)15-10-29-17-26-25-16(28(17)27-15)24-23-9-11-1-5-13(6-2-11)18(20,21)22/h1-9H,10H2,(H,24,25)/b23-9+.
What are the key properties of 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine?
6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine has a molecular weight of 436.85 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-amine is sourced from PubChem (CID 156597757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).