3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

C19H20N4OS — CID 2237442

IUPAC3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESCn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-23-17(14-15-8-4-2-5-9-15)21-22-19(23)25-13-12-18(24)20-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,20,24)
InChIKeyJCTOJZDTUSLUGV-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.53
Rot. Bonds7

About 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 2237442) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID2237442
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESCn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-23-17(14-15-8-4-2-5-9-15)21-22-19(23)25-13-12-18(24)20-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,20,24)
InChIKeyJCTOJZDTUSLUGV-UHFFFAOYSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
N-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 2237442) is 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is Cn1c(Cc2ccccc2)nnc1SCCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is JCTOJZDTUSLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-23-17(14-15-8-4-2-5-9-15)21-22-19(23)25-13-12-18(24)20-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,20,24).
What are the key properties of 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 352.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2237442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).