4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile

C22H16N4OS — CID 2811839

IUPAC4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
SMILESCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C22H16N4OS/c1-26-21(19-11-10-16-4-2-3-5-18(16)12-19)24-25-22(26)28-14-20(27)17-8-6-15(13-23)7-9-17/h2-12H,14H2,1H3
InChIKeyAAJLIJSPIUKRGM-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.48
Rot. Bonds5

About 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile

4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile (PubChem CID 2811839) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
PubChem CID2811839
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
SMILESCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C22H16N4OS/c1-26-21(19-11-10-16-4-2-3-5-18(16)12-19)24-25-22(26)28-14-20(27)17-8-6-15(13-23)7-9-17/h2-12H,14H2,1H3
InChIKeyAAJLIJSPIUKRGM-UHFFFAOYSA-N
XLogP4.48
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2811833
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 865794
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1262424
N-(4-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813033
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2812942

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile (CID 2811839) is 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile is Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2ccccc2c1.
What is the InChIKey of 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
The InChIKey is AAJLIJSPIUKRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-26-21(19-11-10-16-4-2-3-5-18(16)12-19)24-25-22(26)28-14-20(27)17-8-6-15(13-23)7-9-17/h2-12H,14H2,1H3.
What are the key properties of 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile?
4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile has a molecular weight of 384.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 2811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).