N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22FN5OS — CID 1133096

IUPACN-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)c1
InChIInChI=1S/C20H22FN5OS/c1-13-4-5-14(2)17(10-13)23-19(27)12-28-20-25-24-18(26(20)3)11-22-16-8-6-15(21)7-9-16/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyLOELZOVKIFQMLS-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.91
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1133096) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1133096
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)c1
InChIInChI=1S/C20H22FN5OS/c1-13-4-5-14(2)17(10-13)23-19(27)12-28-20-25-24-18(26(20)3)11-22-16-8-6-15(21)7-9-16/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyLOELZOVKIFQMLS-UHFFFAOYSA-N
XLogP3.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]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

N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1123949
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
N-[[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126165132
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140446
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21166228
N-(2-ethyl-6-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206578
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1133096) is N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LOELZOVKIFQMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-4-5-14(2)17(10-13)23-19(27)12-28-20-25-24-18(26(20)3)11-22-16-8-6-15(21)7-9-16/h4-10,22H,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1133096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).