2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C23H19N3O2S — CID 1143970

IUPAC2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O2S/c27-21(18-10-4-1-5-11-18)17-29-23-25-24-22(16-28-20-14-8-3-9-15-20)26(23)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyPSPSTURWXHONRF-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.82
Rot. Bonds8

About 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1143970) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1143970
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O2S/c27-21(18-10-4-1-5-11-18)17-29-23-25-24-22(16-28-20-14-8-3-9-15-20)26(23)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyPSPSTURWXHONRF-UHFFFAOYSA-N
XLogP4.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Cambridge id 6959903
CID 1277248
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
3-[[2-[[5-[(4-Cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester
CID 648213
2-(5-Phenoxymethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-5-p-tolyl-[1,3,4]oxadiazole
CID 651711
N-(3-Acetyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653773
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-5-p-tolyl-[1,3,4]oxadiazole
CID 655991

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1143970) is 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is PSPSTURWXHONRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-21(18-10-4-1-5-11-18)17-29-23-25-24-22(16-28-20-14-8-3-9-15-20)26(23)19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 401.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).