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

C20H20Cl2N4OS — CID 3995674

IUPACN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N4OS/c1-3-18(27)23-13(2)19-24-25-20(28-12-14-7-5-4-6-8-14)26(19)17-11-15(21)9-10-16(17)22/h4-11,13H,3,12H2,1-2H3,(H,23,27)
InChIKeyXDVIBHAOPXMHFP-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.45
Rot. Bonds7

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

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide (PubChem CID 3995674) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
PubChem CID3995674
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC NameN-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N4OS/c1-3-18(27)23-13(2)19-24-25-20(28-12-14-7-5-4-6-8-14)26(19)17-11-15(21)9-10-16(17)22/h4-11,13H,3,12H2,1-2H3,(H,23,27)
InChIKeyXDVIBHAOPXMHFP-UHFFFAOYSA-N
XLogP5.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 5144445
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
CID 5211378
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4551713
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-butoxybenzamide
CID 4312173
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
CID 42745950
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
CID 42745985
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxybenzamide
CID 4309390
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-4-nitrobenzamide
CID 3969643
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3353934
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
CID 5204859

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide (CID 3995674) is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide is CCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide?
The InChIKey is XDVIBHAOPXMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-3-18(27)23-13(2)19-24-25-20(28-12-14-7-5-4-6-8-14)26(19)17-11-15(21)9-10-16(17)22/h4-11,13H,3,12H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide?
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide has a molecular weight of 435.38 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]propanamide is sourced from PubChem (CID 3995674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).