6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C23H23N5O2S — CID 5070530

IUPAC6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1
InChIInChI=1S/C23H23N5O2S/c1-14-8-9-16(3)19(10-14)28-20(11-18-12-21(29)25-22(30)24-18)26-27-23(28)31-13-17-7-5-4-6-15(17)2/h4-10,12H,11,13H2,1-3H3,(H2,24,25,29,30)
InChIKeyURWLEHJSKDDYNO-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.45
Rot. Bonds6

About 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 5070530) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID5070530
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1
InChIInChI=1S/C23H23N5O2S/c1-14-8-9-16(3)19(10-14)28-20(11-18-12-21(29)25-22(30)24-18)26-27-23(28)31-13-17-7-5-4-6-15(17)2/h4-10,12H,11,13H2,1-3H3,(H2,24,25,29,30)
InChIKeyURWLEHJSKDDYNO-UHFFFAOYSA-N
XLogP3.45
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3447337
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
6-[[4-(2,5-dimethylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3464227
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4656933
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-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 5068090
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
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-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 5070530) is 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1.
What is the InChIKey of 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is URWLEHJSKDDYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-8-9-16(3)19(10-14)28-20(11-18-12-21(29)25-22(30)24-18)26-27-23(28)31-13-17-7-5-4-6-15(17)2/h4-10,12H,11,13H2,1-3H3,(H2,24,25,29,30).
What are the key properties of 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 433.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5070530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).