[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C26H21N5O3S — CID 41153015

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC[C@@H](OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C26H21N5O3S/c1-18(25(33)28-22-15-9-8-12-20(22)16-27)34-23(32)17-35-26-30-29-24(19-10-4-2-5-11-19)31(26)21-13-6-3-7-14-21/h2-15,18H,17H2,1H3,(H,28,33)/t18-/m1/s1
InChIKeyRYMOAJHLSFKCBW-GOSISDBHSA-N
MW483.55 g/mol
LogP4.47
Rot. Bonds8

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 41153015) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID41153015
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC[C@@H](OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C26H21N5O3S/c1-18(25(33)28-22-15-9-8-12-20(22)16-27)34-23(32)17-35-26-30-29-24(19-10-4-2-5-11-19)31(26)21-13-6-3-7-14-21/h2-15,18H,17H2,1H3,(H,28,33)/t18-/m1/s1
InChIKeyRYMOAJHLSFKCBW-GOSISDBHSA-N
XLogP4.47
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-cyanophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394618
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46622421
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2489426

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 41153015) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is C[C@@H](OC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is RYMOAJHLSFKCBW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-18(25(33)28-22-15-9-8-12-20(22)16-27)34-23(32)17-35-26-30-29-24(19-10-4-2-5-11-19)31(26)21-13-6-3-7-14-21/h2-15,18H,17H2,1H3,(H,28,33)/t18-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 483.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 41153015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).