2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C23H21FN6O4S — CID 4064718

IUPAC2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN6O4S/c1-2-34-18-8-6-17(7-9-18)30-19(11-16-12-20(31)27-22(33)26-16)28-29-23(30)35-13-21(32)25-15-5-3-4-14(24)10-15/h3-10,12H,2,11,13H2,1H3,(H,25,32)(H2,26,27,31,33)
InChIKeyFXAQWRFOYDOIFH-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.50
Rot. Bonds9

About 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 4064718) has the molecular formula C23H21FN6O4S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID4064718
Molecular FormulaC23H21FN6O4S
Molecular Weight496.52 g/mol
Exact Mass496.13
IUPAC Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN6O4S/c1-2-34-18-8-6-17(7-9-18)30-19(11-16-12-20(31)27-22(33)26-16)28-29-23(30)35-13-21(32)25-15-5-3-4-14(24)10-15/h3-10,12H,2,11,13H2,1H3,(H,25,32)(H2,26,27,31,33)
InChIKeyFXAQWRFOYDOIFH-UHFFFAOYSA-N
XLogP2.50
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 4064718) is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is FXAQWRFOYDOIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4S/c1-2-34-18-8-6-17(7-9-18)30-19(11-16-12-20(31)27-22(33)26-16)28-29-23(30)35-13-21(32)25-15-5-3-4-14(24)10-15/h3-10,12H,2,11,13H2,1H3,(H,25,32)(H2,26,27,31,33).
What are the key properties of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 496.52 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 4064718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).