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

C22H25N5O3S — CID 2230226

IUPAC2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C
InChIInChI=1S/C22H25N5O3S/c1-14-9-10-18(30-4)17(11-14)24-21(29)13-31-22-26-25-19(27(22)3)12-20(28)23-16-8-6-5-7-15(16)2/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyNITWTLXKEMNMOY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.35
Rot. Bonds8

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

2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 2230226) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID2230226
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C
InChIInChI=1S/C22H25N5O3S/c1-14-9-10-18(30-4)17(11-14)24-21(29)13-31-22-26-25-19(27(22)3)12-20(28)23-16-8-6-5-7-15(16)2/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyNITWTLXKEMNMOY-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (CID 2230226) is 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2C)n1C.
What is the InChIKey of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is NITWTLXKEMNMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-9-10-18(30-4)17(11-14)24-21(29)13-31-22-26-25-19(27(22)3)12-20(28)23-16-8-6-5-7-15(16)2/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 2230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).