N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H14Cl2N4OS2 — CID 2060228

IUPACN-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccs1
InChIInChI=1S/C16H14Cl2N4OS2/c1-2-22-15(13-4-3-5-24-13)20-21-16(22)25-9-14(23)19-12-7-10(17)6-11(18)8-12/h3-8H,2,9H2,1H3,(H,19,23)
InChIKeyWIIAIYAAWVUCHB-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.06
Rot. Bonds6

About N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2060228) has the molecular formula C16H14Cl2N4OS2 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2060228
Molecular FormulaC16H14Cl2N4OS2
Molecular Weight413.36 g/mol
Exact Mass412.00
IUPAC NameN-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccs1
InChIInChI=1S/C16H14Cl2N4OS2/c1-2-22-15(13-4-3-5-24-13)20-21-16(22)25-9-14(23)19-12-7-10(17)6-11(18)8-12/h3-8H,2,9H2,1H3,(H,19,23)
InChIKeyWIIAIYAAWVUCHB-UHFFFAOYSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N1-(4-chlorophenyl)-2-{[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2744152
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2430859
N-(4-acetamidophenyl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7295379
N-[2-(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 986436
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986504
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(3-CL-4-F-PH)acetamide
CID 1045792
2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 2046148
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-CL-PH)acetamide
CID 1339987
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2586514
N-(3-chlorophenyl)-2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 864673
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986500

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2060228) is N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccs1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WIIAIYAAWVUCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS2/c1-2-22-15(13-4-3-5-24-13)20-21-16(22)25-9-14(23)19-12-7-10(17)6-11(18)8-12/h3-8H,2,9H2,1H3,(H,19,23).
What are the key properties of N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.36 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2060228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).