2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

C20H22FN5OS — CID 7628484

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1
InChIInChI=1S/C20H22FN5OS/c1-13-8-9-15(14(2)10-13)11-25(3)18(27)12-28-20-24-23-19(26(20)22)16-6-4-5-7-17(16)21/h4-10H,11-12,22H2,1-3H3
InChIKeyZZDSZFRTYNULLF-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.17
Rot. Bonds6

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (PubChem CID 7628484) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
PubChem CID7628484
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1
InChIInChI=1S/C20H22FN5OS/c1-13-8-9-15(14(2)10-13)11-25(3)18(27)12-28-20-24-23-19(26(20)22)16-6-4-5-7-17(16)21/h4-10H,11-12,22H2,1-3H3
InChIKeyZZDSZFRTYNULLF-UHFFFAOYSA-N
XLogP3.17
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9451771
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7989791
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 30653293
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 24501483
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 8580777
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2558581
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8569553
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 7488481
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55372225
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2558653
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 84601559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (CID 7628484) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3F)n2N)c(C)c1.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The InChIKey is ZZDSZFRTYNULLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-8-9-15(14(2)10-13)11-25(3)18(27)12-28-20-24-23-19(26(20)22)16-6-4-5-7-17(16)21/h4-10H,11-12,22H2,1-3H3.
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide has a molecular weight of 399.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 7628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).