N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C21H22Cl2N4OS — CID 2213734

IUPACN-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4OS/c1-3-27-19(10-11-24-20(28)16-7-4-14(2)5-8-16)25-26-21(27)29-13-15-6-9-17(22)18(23)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28)
InChIKeyCUAQSHUZDQUXDS-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.18
Rot. Bonds8

About N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 2213734) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID2213734
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC NameN-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4OS/c1-3-27-19(10-11-24-20(28)16-7-4-14(2)5-8-16)25-26-21(27)29-13-15-6-9-17(22)18(23)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28)
InChIKeyCUAQSHUZDQUXDS-UHFFFAOYSA-N
XLogP5.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 2213734) is N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is CUAQSHUZDQUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-3-27-19(10-11-24-20(28)16-7-4-14(2)5-8-16)25-26-21(27)29-13-15-6-9-17(22)18(23)12-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 449.41 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 2213734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).