2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

C24H31N5O2S — CID 16512207

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCCC(c1nnc(SC(C)C(=O)Nc2ccccc2OC)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H31N5O2S/c1-6-20(28(3)4)22-26-27-24(29(22)16-18-12-8-7-9-13-18)32-17(2)23(30)25-19-14-10-11-15-21(19)31-5/h7-15,17,20H,6,16H2,1-5H3,(H,25,30)
InChIKeyFBZJIPYZEWDGFT-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.47
Rot. Bonds10

About 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 16512207) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID16512207
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCCC(c1nnc(SC(C)C(=O)Nc2ccccc2OC)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H31N5O2S/c1-6-20(28(3)4)22-26-27-24(29(22)16-18-12-8-7-9-13-18)32-17(2)23(30)25-19-14-10-11-15-21(19)31-5/h7-15,17,20H,6,16H2,1-5H3,(H,25,30)
InChIKeyFBZJIPYZEWDGFT-UHFFFAOYSA-N
XLogP4.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512212
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2669266
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7252586
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40810364
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 40843112
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
N-(4-acetylphenyl)-2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3143498

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 16512207) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is CCC(c1nnc(SC(C)C(=O)Nc2ccccc2OC)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is FBZJIPYZEWDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-6-20(28(3)4)22-26-27-24(29(22)16-18-12-8-7-9-13-18)32-17(2)23(30)25-19-14-10-11-15-21(19)31-5/h7-15,17,20H,6,16H2,1-5H3,(H,25,30).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 453.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 16512207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).