(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide

C23H20N4OS — CID 95646211

IUPAC(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCc1nc(-c2cccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2)n[nH]1
InChIInChI=1S/C23H20N4OS/c1-16-24-22(27-26-16)18-11-8-12-19(15-18)25-23(28)21(17-9-4-2-5-10-17)29-20-13-6-3-7-14-20/h2-15,21H,1H3,(H,25,28)(H,24,26,27)/t21-/m0/s1
InChIKeyDHHSDAAHEMHUQC-NRFANRHFSA-N
MW400.51 g/mol
LogP5.25
Rot. Bonds6

About (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide

(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 95646211) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
PubChem CID95646211
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide
SMILESCc1nc(-c2cccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2)n[nH]1
InChIInChI=1S/C23H20N4OS/c1-16-24-22(27-26-16)18-11-8-12-19(15-18)25-23(28)21(17-9-4-2-5-10-17)29-20-13-6-3-7-14-20/h2-15,21H,1H3,(H,25,28)(H,24,26,27)/t21-/m0/s1
InChIKeyDHHSDAAHEMHUQC-NRFANRHFSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylacetamide
CID 122157227
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 54862667
2-amino-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119298771
2-methyl-N-[3-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 55609795
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 119043099
(2S)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40815325
(2S)-2-amino-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 61180537
N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971466

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide (CID 95646211) is (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide is Cc1nc(-c2cccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)c2)n[nH]1.
What is the InChIKey of (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is DHHSDAAHEMHUQC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-16-24-22(27-26-16)18-11-8-12-19(15-18)25-23(28)21(17-9-4-2-5-10-17)29-20-13-6-3-7-14-20/h2-15,21H,1H3,(H,25,28)(H,24,26,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide?
(2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 400.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 95646211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).