diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate

C21H21N3O4S — CID 134066812

IUPACdiethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H21N3O4S/c1-3-27-19(25)17(20(26)28-4-2)29-21-23-22-18(15-11-7-5-8-12-15)24(21)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyXETAMBYCVFKDAW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.52
Rot. Bonds8

About diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate

diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate (PubChem CID 134066812) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
PubChem CID134066812
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namediethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H21N3O4S/c1-3-27-19(25)17(20(26)28-4-2)29-21-23-22-18(15-11-7-5-8-12-15)24(21)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyXETAMBYCVFKDAW-UHFFFAOYSA-N
XLogP3.52
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
CID 134066845
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
2-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid
CID 45060279
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40659791
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514442
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate?
The IUPAC name of diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate (CID 134066812) is diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate is CCOC(=O)C(Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate?
The InChIKey is XETAMBYCVFKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-27-19(25)17(20(26)28-4-2)29-21-23-22-18(15-11-7-5-8-12-15)24(21)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate?
diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate has a molecular weight of 411.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate is sourced from PubChem (CID 134066812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).