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

C19H16N4S — CID 5177830

IUPAC3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nnc2sc(C=Cc3ccccc3)nn12
InChIInChI=1S/C19H16N4S/c1-14-7-5-6-10-16(14)13-17-20-21-19-23(17)22-18(24-19)12-11-15-8-3-2-4-9-15/h2-12H,13H2,1H3
InChIKeyMRXIOVVTVOUZEO-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.26
Rot. Bonds4

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

3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5177830) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5177830
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1Cc1nnc2sc(C=Cc3ccccc3)nn12
InChIInChI=1S/C19H16N4S/c1-14-7-5-6-10-16(14)13-17-20-21-19-23(17)22-18(24-19)12-11-15-8-3-2-4-9-15/h2-12H,13H2,1H3
InChIKeyMRXIOVVTVOUZEO-UHFFFAOYSA-N
XLogP4.26
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471727
3-benzyl-6-[2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3882783
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
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149
6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
5-methyl-4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
CID 850294
6-[(Z)-2-phenylethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92858141
3-[(4-fluorophenyl)methyl]-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850646
3-(1-benzofuran-2-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206649
6-[(E)-2-(3-chlorophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871244
6-[(Z)-2-phenylethenyl]-3-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 98361777
3-(3-fluorophenyl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71966491

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5177830) is 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1Cc1nnc2sc(C=Cc3ccccc3)nn12.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MRXIOVVTVOUZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-14-7-5-6-10-16(14)13-17-20-21-19-23(17)22-18(24-19)12-11-15-8-3-2-4-9-15/h2-12H,13H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5177830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).