2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide

C22H25N5O2S — CID 70690527

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-19(28)16-10-12-18(13-11-16)24-21(29)15-30-22-26-25-20(27(22)4-2)14-23-17-8-6-5-7-9-17/h5-13,23H,3-4,14-15H2,1-2H3,(H,24,29)
InChIKeyTZBLNDUAZKGOLI-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.23
Rot. Bonds10

About 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide (PubChem CID 70690527) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide
PubChem CID70690527
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-19(28)16-10-12-18(13-11-16)24-21(29)15-30-22-26-25-20(27(22)4-2)14-23-17-8-6-5-7-9-17/h5-13,23H,3-4,14-15H2,1-2H3,(H,24,29)
InChIKeyTZBLNDUAZKGOLI-UHFFFAOYSA-N
XLogP4.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide (CID 70690527) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide is CCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide?
The InChIKey is TZBLNDUAZKGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-19(28)16-10-12-18(13-11-16)24-21(29)15-30-22-26-25-20(27(22)4-2)14-23-17-8-6-5-7-9-17/h5-13,23H,3-4,14-15H2,1-2H3,(H,24,29).
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide is sourced from PubChem (CID 70690527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).