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

C25H24N4O2S — CID 25247010

IUPAC3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Oc1ccccc1)c1nnc(SCCC(=O)Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-19(31-22-15-9-4-10-16-22)24-27-28-25(29(24)21-13-7-3-8-14-21)32-18-17-23(30)26-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,30)
InChIKeyOAUORMOFNBWWKL-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.53
Rot. Bonds9

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

3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 25247010) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID25247010
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCC(Oc1ccccc1)c1nnc(SCCC(=O)Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-19(31-22-15-9-4-10-16-22)24-27-28-25(29(24)21-13-7-3-8-14-21)32-18-17-23(30)26-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,30)
InChIKeyOAUORMOFNBWWKL-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 43884070
N-benzyl-2-[[5-[(1S)-1-phenoxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41111036
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867119
N-(3-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867097
N-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
3-[[2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867015
N-(4-cyanophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883971
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870555
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 25247010) is 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC(Oc1ccccc1)c1nnc(SCCC(=O)Nc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is OAUORMOFNBWWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-19(31-22-15-9-4-10-16-22)24-27-28-25(29(24)21-13-7-3-8-14-21)32-18-17-23(30)26-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,30).
What are the key properties of 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 444.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 25247010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).