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

C22H25N5O2S — CID 9075685

IUPACN-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-4-5-16-6-10-19(11-7-16)25-21(29)17-8-12-18(13-9-17)24-20(28)14-30-22-26-23-15-27(22)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLBAUPHYFFOXUOH-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.14
Rot. Bonds9

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

N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 9075685) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID9075685
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-4-5-16-6-10-19(11-7-16)25-21(29)17-8-12-18(13-9-17)24-20(28)14-30-22-26-23-15-27(22)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLBAUPHYFFOXUOH-UHFFFAOYSA-N
XLogP4.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-[(1S)-1,2-diphenylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41139158
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
N-[1-(4-methoxyphenyl)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 167756860
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 44956663
N-[3-(N-methylanilino)propyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 16593977
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55501140
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 154748212

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 9075685) is N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CCCCc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is LBAUPHYFFOXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-4-5-16-6-10-19(11-7-16)25-21(29)17-8-12-18(13-9-17)24-20(28)14-30-22-26-23-15-27(22)2/h6-13,15H,3-5,14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 423.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 9075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).