propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H27N5O4S — CID 2232337

IUPACpropan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C
InChIInChI=1S/C24H27N5O4S/c1-15(2)33-23(32)17-9-7-10-18(12-17)25-22(31)14-34-24-28-27-20(29(24)4)13-21(30)26-19-11-6-5-8-16(19)3/h5-12,15H,13-14H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyCORBGDCVCAGLCU-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.60
Rot. Bonds9

About propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2232337) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2232337
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Namepropan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C
InChIInChI=1S/C24H27N5O4S/c1-15(2)33-23(32)17-9-7-10-18(12-17)25-22(31)14-34-24-28-27-20(29(24)4)13-21(30)26-19-11-6-5-8-16(19)3/h5-12,15H,13-14H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyCORBGDCVCAGLCU-UHFFFAOYSA-N
XLogP3.60
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
propan-2-yl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3944895
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 6495547
propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 601320
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
propan-2-yl 3-[[2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021855
propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2978110
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2232337) is propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C.
What is the InChIKey of propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CORBGDCVCAGLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-15(2)33-23(32)17-9-7-10-18(12-17)25-22(31)14-34-24-28-27-20(29(24)4)13-21(30)26-19-11-6-5-8-16(19)3/h5-12,15H,13-14H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 481.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2232337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).