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

C15H14FN5O2S — CID 3544434

IUPAC6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O2S/c1-2-24-15-20-19-12(7-10-8-13(22)18-14(23)17-10)21(15)11-5-3-9(16)4-6-11/h3-6,8H,2,7H2,1H3,(H2,17,18,22,23)
InChIKeyYATPBBKFVKNBAY-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.49
Rot. Bonds5

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

6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3544434) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID3544434
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Name6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O2S/c1-2-24-15-20-19-12(7-10-8-13(22)18-14(23)17-10)21(15)11-5-3-9(16)4-6-11/h3-6,8H,2,7H2,1H3,(H2,17,18,22,23)
InChIKeyYATPBBKFVKNBAY-UHFFFAOYSA-N
XLogP1.49
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 3544434) is 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1.
What is the InChIKey of 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YATPBBKFVKNBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-2-24-15-20-19-12(7-10-8-13(22)18-14(23)17-10)21(15)11-5-3-9(16)4-6-11/h3-6,8H,2,7H2,1H3,(H2,17,18,22,23).
What are the key properties of 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 347.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3544434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).