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

C21H21N5OS — CID 25239328

IUPACN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)C)cc4)cc3)nn12
InChIInChI=1S/C21H21N5OS/c1-13(2)16-8-10-17(11-9-16)19(27)22-12-15-4-6-18(7-5-15)20-25-26-14(3)23-24-21(26)28-20/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyLEHWLBMRZVNRGV-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.21
Rot. Bonds5

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

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide (PubChem CID 25239328) has the molecular formula C21H21N5OS and a molecular weight of 391.50 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-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
PubChem CID25239328
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)C)cc4)cc3)nn12
InChIInChI=1S/C21H21N5OS/c1-13(2)16-8-10-17(11-9-16)19(27)22-12-15-4-6-18(7-5-15)20-25-26-14(3)23-24-21(26)28-20/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyLEHWLBMRZVNRGV-UHFFFAOYSA-N
XLogP4.21
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.21
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-phenylbenzamide
CID 50810865
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-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-ylbenzamide
CID 3472704
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
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
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
4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenylbenzamide
CID 110401099
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102939
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-propan-2-ylbenzamide?
The IUPAC name of 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) is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide.
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-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide is Cc1nnc2sc(-c3ccc(CNC(=O)c4ccc(C(C)C)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-propan-2-ylbenzamide?
The InChIKey is LEHWLBMRZVNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13(2)16-8-10-17(11-9-16)19(27)22-12-15-4-6-18(7-5-15)20-25-26-14(3)23-24-21(26)28-20/h4-11,13H,12H2,1-3H3,(H,22,27).
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-propan-2-ylbenzamide?
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide has a molecular weight of 391.50 g/mol, XLogP of 4.21, 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-propan-2-ylbenzamide is sourced from PubChem (CID 25239328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).