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

C19H19N3OS — CID 838605

IUPAC2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-22-18(13-12-15-8-4-2-5-9-15)20-21-19(22)24-14-17(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChIKeyOJUMDBPJYNIQAK-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.58
Rot. Bonds7

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

2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 838605) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID838605
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19N3OS/c1-22-18(13-12-15-8-4-2-5-9-15)20-21-19(22)24-14-17(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChIKeyOJUMDBPJYNIQAK-UHFFFAOYSA-N
XLogP3.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
N-(2-ethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1303761
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 838604
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302997
N-(4-chlorophenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3557119
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7022172
3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262033
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 838605) is 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is OJUMDBPJYNIQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-22-18(13-12-15-8-4-2-5-9-15)20-21-19(22)24-14-17(23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3.
What are the key properties of 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 337.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 838605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).