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

C24H29N5O2S — CID 62705160

IUPAC2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-21(30)18-12-14-20(15-13-18)28(5-2)23(31)17-32-24-27-26-22(29(24)6-3)16-25-19-10-8-7-9-11-19/h7-15,25H,4-6,16-17H2,1-3H3
InChIKeyWXSOOMLDZMLHSK-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.65
Rot. Bonds11

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

2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide (PubChem CID 62705160) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide
PubChem CID62705160
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide
SMILESCCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-21(30)18-12-14-20(15-13-18)28(5-2)23(31)17-32-24-27-26-22(29(24)6-3)16-25-19-10-8-7-9-11-19/h7-15,25H,4-6,16-17H2,1-3H3
InChIKeyWXSOOMLDZMLHSK-UHFFFAOYSA-N
XLogP4.65
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
N-(4-acetylphenyl)-2-{[1-(2-phenylethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
CID 575169
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
N-{4-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 653908
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide (CID 62705160) is 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide is CCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide?
The InChIKey is WXSOOMLDZMLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-21(30)18-12-14-20(15-13-18)28(5-2)23(31)17-32-24-27-26-22(29(24)6-3)16-25-19-10-8-7-9-11-19/h7-15,25H,4-6,16-17H2,1-3H3.
What are the key properties of 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide?
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide has a molecular weight of 451.60 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 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-ethyl-N-(4-propanoylphenyl)acetamide is sourced from PubChem (CID 62705160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).