N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C22H25N5O2S — CID 3646511

IUPACN-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C)n1C
InChIInChI=1S/C22H25N5O2S/c1-4-16-10-6-8-12-18(16)24-20(28)13-19-25-26-22(27(19)3)30-14-21(29)23-17-11-7-5-9-15(17)2/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyZQMOONWADIZKEP-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.60
Rot. Bonds8

About N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3646511) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID3646511
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C)n1C
InChIInChI=1S/C22H25N5O2S/c1-4-16-10-6-8-12-18(16)24-20(28)13-19-25-26-22(27(19)3)30-14-21(29)23-17-11-7-5-9-15(17)2/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyZQMOONWADIZKEP-UHFFFAOYSA-N
XLogP3.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
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
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
N-(2-ethylphenyl)-2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3892105
2-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 6495641
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068558
N-(2-ethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1303761
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
2-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 2224388
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3908897
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 23406197

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 3646511) is N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C)n1C.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is ZQMOONWADIZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-16-10-6-8-12-18(16)24-20(28)13-19-25-26-22(27(19)3)30-14-21(29)23-17-11-7-5-9-15(17)2/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3646511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).