N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H12Cl2N4OS — CID 4964924

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4OS/c1-7(9-3-2-8(13)4-10(9)14)17-11(19)5-20-12-15-6-16-18-12/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyQUPBEOMUVWGSKW-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.08
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 4964924) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID4964924
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(NC(=O)CSc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4OS/c1-7(9-3-2-8(13)4-10(9)14)17-11(19)5-20-12-15-6-16-18-12/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyQUPBEOMUVWGSKW-UHFFFAOYSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2406429
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408348
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460641
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17395720
N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927
N-[(2-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 1521535
N-[(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343389
N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017373
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791365
N-benzhydryl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2302902
N-[1-(2,4-dichlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4880273

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 4964924) is N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(NC(=O)CSc1ncn[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is QUPBEOMUVWGSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-7(9-3-2-8(13)4-10(9)14)17-11(19)5-20-12-15-6-16-18-12/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 331.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 4964924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).