2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide

C21H21N5O4S — CID 6495547

IUPAC2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C21H21N5O4S/c1-13-5-3-4-6-15(13)23-19(27)10-18-24-25-21(26(18)2)31-11-20(28)22-14-7-8-16-17(9-14)30-12-29-16/h3-9H,10-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyDJIZIESLPGRXEK-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.76
Rot. Bonds7

About 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide

2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 6495547) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID6495547
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C21H21N5O4S/c1-13-5-3-4-6-15(13)23-19(27)10-18-24-25-21(26(18)2)31-11-20(28)22-14-7-8-16-17(9-14)30-12-29-16/h3-9H,10-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyDJIZIESLPGRXEK-UHFFFAOYSA-N
XLogP2.76
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.76
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
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495729
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6495460
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150280
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
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-methyl-5-[2-(2-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2232337
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 5027918

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is DJIZIESLPGRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-5-3-4-6-15(13)23-19(27)10-18-24-25-21(26(18)2)31-11-20(28)22-14-7-8-16-17(9-14)30-12-29-16/h3-9H,10-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 439.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6495547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).