2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

C21H23N5O3S — CID 39967489

IUPAC2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O
InChIInChI=1S/C21H23N5O3S/c1-3-29-17-10-5-4-9-16(17)23-19(28)13-30-21-25-24-20(26(21)12-18(22)27)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyDUHZRLOXPZCVJI-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.87
Rot. Bonds9

About 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 39967489) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
PubChem CID39967489
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O
InChIInChI=1S/C21H23N5O3S/c1-3-29-17-10-5-4-9-16(17)23-19(28)13-30-21-25-24-20(26(21)12-18(22)27)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyDUHZRLOXPZCVJI-UHFFFAOYSA-N
XLogP2.87
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967484
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507
2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967505
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
2-[3-(3-methylphenyl)-5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 18093342
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17302195
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1242048
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
N-(2-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304492

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (CID 39967489) is 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O.
What is the InChIKey of 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is DUHZRLOXPZCVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-29-17-10-5-4-9-16(17)23-19(28)13-30-21-25-24-20(26(21)12-18(22)27)15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 39967489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).