(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine

C24H24N4O2S — CID 23932460

IUPAC(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-22(16-19-10-4-1-5-11-19)23-26-27-24(28(23)17-20-12-6-2-7-13-20)31(29,30)18-21-14-8-3-9-15-21/h1-15,22H,16-18,25H2/t22-/m0/s1
InChIKeyWXGRLAWPAFHUPX-QFIPXVFZSA-N
MW432.55 g/mol
LogP3.54
Rot. Bonds8

About (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine

(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine (PubChem CID 23932460) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine
PubChem CID23932460
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine
SMILESN[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-22(16-19-10-4-1-5-11-19)23-26-27-24(28(23)17-20-12-6-2-7-13-20)31(29,30)18-21-14-8-3-9-15-21/h1-15,22H,16-18,25H2/t22-/m0/s1
InChIKeyWXGRLAWPAFHUPX-QFIPXVFZSA-N
XLogP3.54
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
N-(1-{4-ethyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzenesulfonamide
CID 4615445
US11072617, Example 19M10
CID 138585972
N-{1-[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-2-phenylethyl}-4-fluorobenzenesulfonamide
CID 3571230
N-(1-{4-ethyl-5-[(3-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzenesulfonamide
CID 3571233
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,6,7,8,9,10-hexahydro-3H-[1,2,4,6]thiatriazino[4,3-a]azepine 2,2-dioxide
CID 16264493
3-Benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
CID 6482115
(1S)-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 97794545
N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 1479044
N-{1-[5-(allylsulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-2-phenylethyl}-4-fluorobenzenesulfonamide
CID 3571232
4-fluoro-N-[(1R)-1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
CID 57699129
N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 59438768

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine?
The IUPAC name of (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine (CID 23932460) is (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine.
What is the SMILES notation for (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine?
The canonical SMILES for (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine is N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine?
The InChIKey is WXGRLAWPAFHUPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O2S/c25-22(16-19-10-4-1-5-11-19)23-26-27-24(28(23)17-20-12-6-2-7-13-20)31(29,30)18-21-14-8-3-9-15-21/h1-15,22H,16-18,25H2/t22-/m0/s1.
What are the key properties of (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine?
(1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine has a molecular weight of 432.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-benzyl-5-benzylsulfonyl-1,2,4-triazol-3-yl)-2-phenylethanamine is sourced from PubChem (CID 23932460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).