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

C23H20F3N5O2S — CID 3447337

IUPAC6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H20F3N5O2S/c1-13-3-4-14(2)18(9-13)31-19(10-17-11-20(32)28-21(33)27-17)29-30-22(31)34-12-15-5-7-16(8-6-15)23(24,25)26/h3-9,11H,10,12H2,1-2H3,(H2,27,28,32,33)
InChIKeyYCWCPCRXJHCPIK-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.16
Rot. Bonds6

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

6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3447337) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3447337
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H20F3N5O2S/c1-13-3-4-14(2)18(9-13)31-19(10-17-11-20(32)28-21(33)27-17)29-30-22(31)34-12-15-5-7-16(8-6-15)23(24,25)26/h3-9,11H,10,12H2,1-2H3,(H2,27,28,32,33)
InChIKeyYCWCPCRXJHCPIK-UHFFFAOYSA-N
XLogP4.16
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[4-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5070530
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
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
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
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045
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
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4071971
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
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3447337) is 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]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-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]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)nnc2SCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YCWCPCRXJHCPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-13-3-4-14(2)18(9-13)31-19(10-17-11-20(32)28-21(33)27-17)29-30-22(31)34-12-15-5-7-16(8-6-15)23(24,25)26/h3-9,11H,10,12H2,1-2H3,(H2,27,28,32,33).
What are the key properties of 6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(2,5-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 487.51 g/mol, XLogP of 4.16, 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-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3447337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).