N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H20N4OS — CID 78777997

IUPACN-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C22H20N4OS/c1-15(19-8-4-6-17-5-2-3-7-20(17)19)25-21(27)18-11-9-16(10-12-18)13-28-22-23-14-24-26-22/h2-12,14-15H,13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyLISGKCHCEBYDSP-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.74
Rot. Bonds6

About N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 78777997) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID78777997
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC NameN-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C22H20N4OS/c1-15(19-8-4-6-17-5-2-3-7-20(17)19)25-21(27)18-11-9-16(10-12-18)13-28-22-23-14-24-26-22/h2-12,14-15H,13H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyLISGKCHCEBYDSP-UHFFFAOYSA-N
XLogP4.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 78777997) is N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CC(NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is LISGKCHCEBYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-15(19-8-4-6-17-5-2-3-7-20(17)19)25-21(27)18-11-9-16(10-12-18)13-28-22-23-14-24-26-22/h2-12,14-15H,13H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 388.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 78777997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).