ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C19H26N4O3S — CID 9387363

IUPACethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccc([C@H](C)CC)cc2)n1C
InChIInChI=1S/C19H26N4O3S/c1-5-13(3)14-7-9-15(10-8-14)20-17(24)12-27-19-22-21-16(23(19)4)11-18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyJMEDXYNBTDGHCH-CYBMUJFWSA-N
MW390.51 g/mol
LogP3.16
Rot. Bonds9

About ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387363) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387363
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccc([C@H](C)CC)cc2)n1C
InChIInChI=1S/C19H26N4O3S/c1-5-13(3)14-7-9-15(10-8-14)20-17(24)12-27-19-22-21-16(23(19)4)11-18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyJMEDXYNBTDGHCH-CYBMUJFWSA-N
XLogP3.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 986420
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742662
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897385
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27339284
ethyl 2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387386
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
N-(2-ethylphenyl)-2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3892105
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
ethyl 2-[5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387371
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387363) is ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)Nc2ccc([C@H](C)CC)cc2)n1C.
What is the InChIKey of ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is JMEDXYNBTDGHCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-13(3)14-7-9-15(10-8-14)20-17(24)12-27-19-22-21-16(23(19)4)11-18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)/t13-/m1/s1.
What are the key properties of ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 390.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).