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

C21H21N5OS — CID 25239431

IUPAC2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4C)cc3)nn12
InChIInChI=1S/C21H21N5OS/c1-3-6-18-23-24-21-26(18)25-20(28-21)16-11-9-15(10-12-16)13-22-19(27)17-8-5-4-7-14(17)2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,27)
InChIKeySYBOZDRARNTSIT-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.04
Rot. Bonds6

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

2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25239431) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25239431
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4C)cc3)nn12
InChIInChI=1S/C21H21N5OS/c1-3-6-18-23-24-21-26(18)25-20(28-21)16-11-9-15(10-12-16)13-22-19(27)17-8-5-4-7-14(17)2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,27)
InChIKeySYBOZDRARNTSIT-UHFFFAOYSA-N
XLogP4.04
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25239431) is 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is CCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4C)cc3)nn12.
What is the InChIKey of 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is SYBOZDRARNTSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-6-18-23-24-21-26(18)25-20(28-21)16-11-9-15(10-12-16)13-22-19(27)17-8-5-4-7-14(17)2/h4-5,7-12H,3,6,13H2,1-2H3,(H,22,27).
What are the key properties of 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 25239431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).