ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate

C26H32N4O3S — CID 42921120

IUPACethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SC(C)C(=O)Nc2ccccc2C(C)CC)n1Cc1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-5-18(3)21-14-10-11-15-22(21)27-25(32)19(4)34-26-29-28-23(16-24(31)33-6-2)30(26)17-20-12-8-7-9-13-20/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,27,32)
InChIKeyXKWNUBVXCXLZKO-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.06
Rot. Bonds11

About ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 42921120) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID42921120
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Nameethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SC(C)C(=O)Nc2ccccc2C(C)CC)n1Cc1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-5-18(3)21-14-10-11-15-22(21)27-25(32)19(4)34-26-29-28-23(16-24(31)33-6-2)30(26)17-20-12-8-7-9-13-20/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,27,32)
InChIKeyXKWNUBVXCXLZKO-UHFFFAOYSA-N
XLogP5.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-butan-2-ylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17403213
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7863407
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7977762
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7989566
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895179
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 16512207
N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784561
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407787
[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252597
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7455244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 42921120) is ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SC(C)C(=O)Nc2ccccc2C(C)CC)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is XKWNUBVXCXLZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-5-18(3)21-14-10-11-15-22(21)27-25(32)19(4)34-26-29-28-23(16-24(31)33-6-2)30(26)17-20-12-8-7-9-13-20/h7-15,18-19H,5-6,16-17H2,1-4H3,(H,27,32).
What are the key properties of ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 480.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-benzyl-5-[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 42921120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).