N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18N4O2S — CID 2667312

IUPACN-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-12-8-9-15(24-2)14(10-12)19-16(23)11-25-18-20-17(21-22-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyNESUPQYOUKBCKK-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.52
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2667312) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2667312
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-12-8-9-15(24-2)14(10-12)19-16(23)11-25-18-20-17(21-22-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyNESUPQYOUKBCKK-UHFFFAOYSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
N-(2-phenoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2525689
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
N-(2-methoxy-5-methylphenyl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936641
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
N-(2,5-dimethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592973

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2667312) is N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NESUPQYOUKBCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-8-9-15(24-2)14(10-12)19-16(23)11-25-18-20-17(21-22-18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2667312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).