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

C21H18N4OS — CID 2811826

IUPAC2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H18N4OS/c1-25-20(17-12-11-15-7-5-6-8-16(15)13-17)23-24-21(25)27-14-19(26)22-18-9-3-2-4-10-18/h2-13H,14H2,1H3,(H,22,26)
InChIKeyXHIYCTXJTKAXLV-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.37
Rot. Bonds5

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

2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2811826) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID2811826
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H18N4OS/c1-25-20(17-12-11-15-7-5-6-8-16(15)13-17)23-24-21(25)27-14-19(26)22-18-9-3-2-4-10-18/h2-13H,14H2,1H3,(H,22,26)
InChIKeyXHIYCTXJTKAXLV-UHFFFAOYSA-N
XLogP4.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2822417
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46618872
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 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 2811826) is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2ccccc2c1.
What is the InChIKey of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is XHIYCTXJTKAXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-25-20(17-12-11-15-7-5-6-8-16(15)13-17)23-24-21(25)27-14-19(26)22-18-9-3-2-4-10-18/h2-13H,14H2,1H3,(H,22,26).
What are the key properties of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 374.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2811826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).