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

C17H23ClN4O4S — CID 7982247

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C17H23ClN4O4S/c1-24-8-6-22(7-9-25-2)15(23)11-27-17-19-16(20-21-17)13-10-12(18)4-5-14(13)26-3/h4-5,10H,6-9,11H2,1-3H3,(H,19,20,21)
InChIKeyOCBHUGKOFZWYOR-UHFFFAOYSA-N
MW414.92 g/mol
LogP2.35
Rot. Bonds11

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 7982247) has the molecular formula C17H23ClN4O4S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
PubChem CID7982247
Molecular FormulaC17H23ClN4O4S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C17H23ClN4O4S/c1-24-8-6-22(7-9-25-2)15(23)11-27-17-19-16(20-21-17)13-10-12(18)4-5-14(13)26-3/h4-5,10H,6-9,11H2,1-3H3,(H,19,20,21)
InChIKeyOCBHUGKOFZWYOR-UHFFFAOYSA-N
XLogP2.35
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2086699
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 17484339
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 16565027
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16563872
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2084804

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide (CID 7982247) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide is COCCN(CCOC)C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
The InChIKey is OCBHUGKOFZWYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4S/c1-24-8-6-22(7-9-25-2)15(23)11-27-17-19-16(20-21-17)13-10-12(18)4-5-14(13)26-3/h4-5,10H,6-9,11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 414.92 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 7982247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).