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

C24H21N3O2S — CID 990645

IUPAC2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-18-12-14-21(15-13-18)29-16-23-25-26-24(27(23)20-10-6-3-7-11-20)30-17-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3
InChIKeyYMBDKNDJNJIXSK-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.13
Rot. Bonds8

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

2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 990645) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID990645
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S/c1-18-12-14-21(15-13-18)29-16-23-25-26-24(27(23)20-10-6-3-7-11-20)30-17-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3
InChIKeyYMBDKNDJNJIXSK-UHFFFAOYSA-N
XLogP5.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Cambridge id 6959903
CID 1277248
1-[3-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 2296200
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-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
2-[[4-(3-Methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid
CID 645060
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 990645) is 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YMBDKNDJNJIXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-18-12-14-21(15-13-18)29-16-23-25-26-24(27(23)20-10-6-3-7-11-20)30-17-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3.
What are the key properties of 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 415.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 990645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).