N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide

C17H16N4OS — CID 94183056

IUPACN-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide
SMILESC[C@H](Sc1ncn[nH]1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16N4OS/c1-12(23-17-18-11-19-21-17)14-8-5-9-15(10-14)20-16(22)13-6-3-2-4-7-13/h2-12H,1H3,(H,20,22)(H,18,19,21)/t12-/m0/s1
InChIKeyOJRMUYPHKJXUJL-LBPRGKRZSA-N
MW324.41 g/mol
LogP3.91
Rot. Bonds5

About N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide

N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide (PubChem CID 94183056) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide
PubChem CID94183056
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide
SMILESC[C@H](Sc1ncn[nH]1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H16N4OS/c1-12(23-17-18-11-19-21-17)14-8-5-9-15(10-14)20-16(22)13-6-3-2-4-7-13/h2-12H,1H3,(H,20,22)(H,18,19,21)/t12-/m0/s1
InChIKeyOJRMUYPHKJXUJL-LBPRGKRZSA-N
XLogP3.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597704
N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597602
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55332136
N-[(1S)-1-(3-benzamidophenyl)ethyl]-2-methyl-1H-imidazole-5-carboxamide
CID 95979650
N-[3-(1-hydroxyethyl)phenyl]-4-phenylbenzamide
CID 18552677
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
N-[3-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]benzamide
CID 135320195

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide (CID 94183056) is N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide is C[C@H](Sc1ncn[nH]1)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide?
The InChIKey is OJRMUYPHKJXUJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12(23-17-18-11-19-21-17)14-8-5-9-15(10-14)20-16(22)13-6-3-2-4-7-13/h2-12H,1H3,(H,20,22)(H,18,19,21)/t12-/m0/s1.
What are the key properties of N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide?
N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide has a molecular weight of 324.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide is sourced from PubChem (CID 94183056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).