N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C24H22N4OS — CID 2984275

IUPACN-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-22(25-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)30-24-26-23(27-28-24)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,25,29)(H,26,27,28)
InChIKeyLLBHQKGAELZPKL-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.01
Rot. Bonds8

About N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2984275) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2984275
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C24H22N4OS/c29-22(25-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)30-24-26-23(27-28-24)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,25,29)(H,26,27,28)
InChIKeyLLBHQKGAELZPKL-UHFFFAOYSA-N
XLogP5.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
2-[5-(2-Chloro-phenyl)-1H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclohexyl-acetamide
CID 1086725
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 66674351
2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-cyclohexyl)-acetamide
CID 644824
2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclohexyl-acetamide
CID 647687
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 649287
2-(4-amino-5-phenyl(1,2,4-triazol-3-ylthio))-N,N-diethylacetamide
CID 662947
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N,N-dipropylacetamide
CID 734979
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
2-(4-benzyl-5-m-tolyl-4H-1,2,4-triazol-3-ylthio)-N-cyclohexylacetamide
CID 3168799
1-(2-Methylpiperidin-1-YL)-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-one
CID 16030112

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2984275) is N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is O=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is LLBHQKGAELZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c29-22(25-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)30-24-26-23(27-28-24)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,25,29)(H,26,27,28).
What are the key properties of N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2984275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).