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

C13H14Cl2N4OS — CID 2408348

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4OS/c1-19-8-17-18-13(19)21-7-12(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,20)
InChIKeyKEQPGIBADBOFDD-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.57
Rot. Bonds6

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2408348) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2408348
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4OS/c1-19-8-17-18-13(19)21-7-12(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,20)
InChIKeyKEQPGIBADBOFDD-UHFFFAOYSA-N
XLogP2.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2408348) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KEQPGIBADBOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-19-8-17-18-13(19)21-7-12(20)16-5-4-9-2-3-10(14)6-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,16,20).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 345.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2408348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).