N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21FN6O3S — CID 4079533

IUPACN-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H21FN6O3S/c1-13-3-8-18(14(2)9-13)26-21(32)12-34-23-29-28-19(10-16-11-20(31)27-22(33)25-16)30(23)17-6-4-15(24)5-7-17/h3-9,11H,10,12H2,1-2H3,(H,26,32)(H2,25,27,31,33)
InChIKeyNRRYWEUABSHXDG-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.72
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4079533) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4079533
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC NameN-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H21FN6O3S/c1-13-3-8-18(14(2)9-13)26-21(32)12-34-23-29-28-19(10-16-11-20(31)27-22(33)25-16)30(23)17-6-4-15(24)5-7-17/h3-9,11H,10,12H2,1-2H3,(H,26,32)(H2,25,27,31,33)
InChIKeyNRRYWEUABSHXDG-UHFFFAOYSA-N
XLogP2.72
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3405425
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4103231
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3310146
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3518709
N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5203609
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5004368
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 5194143
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3536584
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4075359
6-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4532593
2-[[5-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5124641
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4534476

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4079533) is N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRRYWEUABSHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-13-3-8-18(14(2)9-13)26-21(32)12-34-23-29-28-19(10-16-11-20(31)27-22(33)25-16)30(23)17-6-4-15(24)5-7-17/h3-9,11H,10,12H2,1-2H3,(H,26,32)(H2,25,27,31,33).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4079533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).