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

C24H19N5OS — CID 50810865

IUPACN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn12
InChIInChI=1S/C24H19N5OS/c1-16-26-27-24-29(16)28-23(31-24)21-9-7-17(8-10-21)15-25-22(30)20-13-11-19(12-14-20)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,30)
InChIKeySXHPSAGASJMNNT-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.76
Rot. Bonds5

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

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide (PubChem CID 50810865) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
PubChem CID50810865
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn12
InChIInChI=1S/C24H19N5OS/c1-16-26-27-24-29(16)28-23(31-24)21-9-7-17(8-10-21)15-25-22(30)20-13-11-19(12-14-20)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,30)
InChIKeySXHPSAGASJMNNT-UHFFFAOYSA-N
XLogP4.76
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 25239328
4-ethoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247073
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
CID 17113659
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 953912
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide (CID 50810865) is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide is Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn12.
What is the InChIKey of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide?
The InChIKey is SXHPSAGASJMNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-16-26-27-24-29(16)28-23(31-24)21-9-7-17(8-10-21)15-25-22(30)20-13-11-19(12-14-20)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,25,30).
What are the key properties of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide?
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide has a molecular weight of 425.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 50810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).