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

C20H16N6O4S — CID 4071971

IUPAC6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)[nH]c(=O)[nH]1
InChIInChI=1S/C20H16N6O4S/c27-18-11-14(21-19(28)22-18)10-17-23-24-20(25(17)15-4-2-1-3-5-15)31-12-13-6-8-16(9-7-13)26(29)30/h1-9,11H,10,12H2,(H2,21,22,27,28)
InChIKeyVWMYLCMHIHTPGQ-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.44
Rot. Bonds7

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

6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 4071971) has the molecular formula C20H16N6O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID4071971
Molecular FormulaC20H16N6O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)[nH]c(=O)[nH]1
InChIInChI=1S/C20H16N6O4S/c27-18-11-14(21-19(28)22-18)10-17-23-24-20(25(17)15-4-2-1-3-5-15)31-12-13-6-8-16(9-7-13)26(29)30/h1-9,11H,10,12H2,(H2,21,22,27,28)
InChIKeyVWMYLCMHIHTPGQ-UHFFFAOYSA-N
XLogP2.44
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
6-[(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1H-pyrimidine-2,4-dione
CID 5046474
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
6-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3349685
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-benzhydrylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4518888
2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337519
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
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
6-[[4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4548045
6-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4106466
6-[[4-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4251713

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 4071971) is 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VWMYLCMHIHTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S/c27-18-11-14(21-19(28)22-18)10-17-23-24-20(25(17)15-4-2-1-3-5-15)31-12-13-6-8-16(9-7-13)26(29)30/h1-9,11H,10,12H2,(H2,21,22,27,28).
What are the key properties of 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 436.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).