[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C22H24N4O3S — CID 2489426

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)CNC(=O)COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-16(2)13-23-19(27)14-29-20(28)15-30-22-25-24-21(17-9-5-3-6-10-17)26(22)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,27)
InChIKeyJWOCVTONSVXIMD-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.34
Rot. Bonds9

About [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 2489426) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID2489426
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)CNC(=O)COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O3S/c1-16(2)13-23-19(27)14-29-20(28)15-30-22-25-24-21(17-9-5-3-6-10-17)26(22)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,27)
InChIKeyJWOCVTONSVXIMD-UHFFFAOYSA-N
XLogP3.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520397
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 55878740
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16510601
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16514010
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 56558287

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 2489426) is [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)CNC(=O)COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is JWOCVTONSVXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-16(2)13-23-19(27)14-29-20(28)15-30-22-25-24-21(17-9-5-3-6-10-17)26(22)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,27).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 424.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2489426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).