2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C25H23N3OS — CID 2198225

IUPAC2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1
InChIInChI=1S/C25H23N3OS/c1-19-9-8-14-22(17-19)28-24(16-15-20-10-4-2-5-11-20)26-27-25(28)30-18-23(29)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
InChIKeyHBQSHQGZCLKSCF-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.34
Rot. Bonds8

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

2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2198225) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2198225
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1
InChIInChI=1S/C25H23N3OS/c1-19-9-8-14-22(17-19)28-24(16-15-20-10-4-2-5-11-20)26-27-25(28)30-18-23(29)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
InChIKeyHBQSHQGZCLKSCF-UHFFFAOYSA-N
XLogP5.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[[5-(4-Bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
2-[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-(phenylacetyl)acetohydrazide
CID 1130192
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
N'-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 2543654
2-methyl-N'-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]benzohydrazide
CID 3457056
5-[[2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4851485
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl (1Z)-2-oxo-N-phenylpropanehydrazonothioate
CID 5786364
1-(4-chlorophenyl)-2-((4-phenyl-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 16033083

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2198225) is 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HBQSHQGZCLKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-19-9-8-14-22(17-19)28-24(16-15-20-10-4-2-5-11-20)26-27-25(28)30-18-23(29)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3.
What are the key properties of 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 413.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2198225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).