N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine

C20H19N5S — CID 47001260

IUPACN-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine
SMILESCN(Cc1ccccc1)Cc1nnc2sc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C20H19N5S/c1-24(14-17-10-6-3-7-11-17)15-18-21-22-20-25(18)23-19(26-20)13-12-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3/b13-12+
InChIKeyDVGRKYKFPFRXHQ-OUKQBFOZSA-N
MW361.47 g/mol
LogP3.99
Rot. Bonds6

About N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine

N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine (PubChem CID 47001260) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine
PubChem CID47001260
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC NameN-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine
SMILESCN(Cc1ccccc1)Cc1nnc2sc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C20H19N5S/c1-24(14-17-10-6-3-7-11-17)15-18-21-22-20-25(18)23-19(26-20)13-12-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3/b13-12+
InChIKeyDVGRKYKFPFRXHQ-OUKQBFOZSA-N
XLogP3.99
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine (CID 47001260) is N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine is CN(Cc1ccccc1)Cc1nnc2sc(/C=C/c3ccccc3)nn12.
What is the InChIKey of N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine?
The InChIKey is DVGRKYKFPFRXHQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H19N5S/c1-24(14-17-10-6-3-7-11-17)15-18-21-22-20-25(18)23-19(26-20)13-12-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3/b13-12+.
What are the key properties of N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine?
N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine has a molecular weight of 361.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-N-[[6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]methanamine is sourced from PubChem (CID 47001260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).