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

C12H12Cl2N4OS — CID 2406429

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4OS/c13-9-2-1-8(10(14)5-9)3-4-15-11(19)6-20-12-16-7-17-18-12/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18)
InChIKeyLNUXZQSKDJHGSS-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.56
Rot. Bonds6

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2406429) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2406429
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4OS/c13-9-2-1-8(10(14)5-9)3-4-15-11(19)6-20-12-16-7-17-18-12/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18)
InChIKeyLNUXZQSKDJHGSS-UHFFFAOYSA-N
XLogP2.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408348
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460641
N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927
N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2392214
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-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4964924
N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017373
N-Phenethyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083038
N-[2-(4-chlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2103750
N-[1-(2,4-dichlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4880273
N-[2-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784906

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2406429) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LNUXZQSKDJHGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c13-9-2-1-8(10(14)5-9)3-4-15-11(19)6-20-12-16-7-17-18-12/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 331.23 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2406429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).