2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

C22H25N5O2S — CID 39967505

IUPAC2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O
InChIInChI=1S/C22H25N5O2S/c1-4-16-9-6-8-15(3)20(16)24-19(29)13-30-22-26-25-21(27(22)12-18(23)28)17-10-5-7-14(2)11-17/h5-11H,4,12-13H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyIBEOURVLXFTQRO-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.34
Rot. Bonds8

About 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 39967505) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
PubChem CID39967505
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O
InChIInChI=1S/C22H25N5O2S/c1-4-16-9-6-8-15(3)20(16)24-19(29)13-30-22-26-25-21(27(22)12-18(23)28)17-10-5-7-14(2)11-17/h5-11H,4,12-13H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyIBEOURVLXFTQRO-UHFFFAOYSA-N
XLogP3.34
TPSA102.90 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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide with MolForge

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7580917
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507
N-(2-ethyl-6-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2194196
2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967489
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-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126355232
N-(2-ethyl-6-methylphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1037781
2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967484
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126094746
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9489055
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (CID 39967505) is 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O.
What is the InChIKey of 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is IBEOURVLXFTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-16-9-6-8-15(3)20(16)24-19(29)13-30-22-26-25-21(27(22)12-18(23)28)17-10-5-7-14(2)11-17/h5-11H,4,12-13H2,1-3H3,(H2,23,28)(H,24,29).
What are the key properties of 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 39967505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).