N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C20H21N5O2S — CID 38294343

IUPACN-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1cccc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-14-5-3-6-15(9-14)11-21-19(27)16-7-4-8-17(10-16)23-18(26)12-28-20-24-22-13-25(20)2/h3-10,13H,11-12H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyPJXRKRBKMABQRR-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.78
Rot. Bonds7

About N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 38294343) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID38294343
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1cccc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1
InChIInChI=1S/C20H21N5O2S/c1-14-5-3-6-15(9-14)11-21-19(27)16-7-4-8-17(10-16)23-18(26)12-28-20-24-22-13-25(20)2/h3-10,13H,11-12H2,1-2H3,(H,21,27)(H,23,26)
InChIKeyPJXRKRBKMABQRR-UHFFFAOYSA-N
XLogP2.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 30199644
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41172321
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 38740355
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 31002678
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 38294343) is N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cc1cccc(CNC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is PJXRKRBKMABQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-5-3-6-15(9-14)11-21-19(27)16-7-4-8-17(10-16)23-18(26)12-28-20-24-22-13-25(20)2/h3-10,13H,11-12H2,1-2H3,(H,21,27)(H,23,26).
What are the key properties of N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 395.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 38294343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).