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

C26H20FN5O2S — CID 4518888

IUPAC6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C26H20FN5O2S/c27-19-11-13-21(14-12-19)32-22(15-20-16-23(33)29-25(34)28-20)30-31-26(32)35-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,24H,15H2,(H2,28,29,33,34)
InChIKeyGKNGZRVXUHHHKC-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.26
Rot. Bonds7

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

6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 4518888) has the molecular formula C26H20FN5O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID4518888
Molecular FormulaC26H20FN5O2S
Molecular Weight485.54 g/mol
Exact Mass485.13
IUPAC Name6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C26H20FN5O2S/c27-19-11-13-21(14-12-19)32-22(15-20-16-23(33)29-25(34)28-20)30-31-26(32)35-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,24H,15H2,(H2,28,29,33,34)
InChIKeyGKNGZRVXUHHHKC-UHFFFAOYSA-N
XLogP4.26
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4532593
6-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
ethyl (2S)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41043808
6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5070585
6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3238954
6-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3349685
6-[[4-(4-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3573018
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4071971
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
6-[[5-butan-2-ylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3255750
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
6-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4620191

Frequently Asked Questions

What is the IUPAC name of 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 4518888) is 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(Cc2nnc(SC(c3ccccc3)c3ccccc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is GKNGZRVXUHHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2S/c27-19-11-13-21(14-12-19)32-22(15-20-16-23(33)29-25(34)28-20)30-31-26(32)35-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,24H,15H2,(H2,28,29,33,34).
What are the key properties of 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 485.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4518888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).