N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C18H15Cl2FN4OS — CID 112764223

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN4OS/c1-10(13-6-16(21)15(20)7-14(13)19)24-17(26)12-4-2-11(3-5-12)8-27-18-22-9-23-25-18/h2-7,9-10H,8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyGDXXMMWSAZWHOV-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.03
Rot. Bonds6

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 112764223) has the molecular formula C18H15Cl2FN4OS and a molecular weight of 425.32 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID112764223
Molecular FormulaC18H15Cl2FN4OS
Molecular Weight425.32 g/mol
Exact Mass424.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN4OS/c1-10(13-6-16(21)15(20)7-14(13)19)24-17(26)12-4-2-11(3-5-12)8-27-18-22-9-23-25-18/h2-7,9-10H,8H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyGDXXMMWSAZWHOV-UHFFFAOYSA-N
XLogP5.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 112764223) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is GDXXMMWSAZWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4OS/c1-10(13-6-16(21)15(20)7-14(13)19)24-17(26)12-4-2-11(3-5-12)8-27-18-22-9-23-25-18/h2-7,9-10H,8H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 425.32 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 112764223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).