2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C17H15ClN4O2S — CID 92644752

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-24-12-6-4-5-11(9-12)19-15(23)10-25-17-20-16(21-22-17)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyREGRTHBYGOGWRO-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.86
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 92644752) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID92644752
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-24-12-6-4-5-11(9-12)19-15(23)10-25-17-20-16(21-22-17)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyREGRTHBYGOGWRO-UHFFFAOYSA-N
XLogP3.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
N-(3-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634928
methyl 3-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21382921
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 22579634
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1259320
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7982444
N-(3-methoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16612763
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 92644752) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is REGRTHBYGOGWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-24-12-6-4-5-11(9-12)19-15(23)10-25-17-20-16(21-22-17)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 374.85 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 92644752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).