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

C22H21N5O2S — CID 4548045

IUPAC6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1
InChIInChI=1S/C22H21N5O2S/c1-14-6-5-9-18(10-14)27-19(11-17-12-20(28)24-21(29)23-17)25-26-22(27)30-13-16-8-4-3-7-15(16)2/h3-10,12H,11,13H2,1-2H3,(H2,23,24,28,29)
InChIKeyVNQKQLPPSOKQRF-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.14
Rot. Bonds6

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

6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 4548045) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID4548045
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1
InChIInChI=1S/C22H21N5O2S/c1-14-6-5-9-18(10-14)27-19(11-17-12-20(28)24-21(29)23-17)25-26-22(27)30-13-16-8-4-3-7-15(16)2/h3-10,12H,11,13H2,1-2H3,(H2,23,24,28,29)
InChIKeyVNQKQLPPSOKQRF-UHFFFAOYSA-N
XLogP3.14
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.14
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
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713
6-[[5-[(2S)-butan-2-yl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 7086392
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4531478
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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40627509
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
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-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3518709
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4132736
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
6-[[4-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4068478

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 4548045) is 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2C)c1.
What is the InChIKey of 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VNQKQLPPSOKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-6-5-9-18(10-14)27-19(11-17-12-20(28)24-21(29)23-17)25-26-22(27)30-13-16-8-4-3-7-15(16)2/h3-10,12H,11,13H2,1-2H3,(H2,23,24,28,29).
What are the key properties of 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 419.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4548045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).