6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione

C8H6F3N5O2S — CID 2743505

IUPAC6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2n[nH]c(C(F)(F)F)n2)[nH]c(=O)[nH]1
InChIInChI=1S/C8H6F3N5O2S/c9-8(10,11)5-14-7(16-15-5)19-2-3-1-4(17)13-6(18)12-3/h1H,2H2,(H,14,15,16)(H2,12,13,17,18)
InChIKeyUIYKWLXRRBHQOK-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.49
Rot. Bonds3

About 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione

6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 2743505) has the molecular formula C8H6F3N5O2S and a molecular weight of 293.23 g/mol. Its IUPAC name is 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID2743505
Molecular FormulaC8H6F3N5O2S
Molecular Weight293.23 g/mol
Exact Mass293.02
IUPAC Name6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2n[nH]c(C(F)(F)F)n2)[nH]c(=O)[nH]1
InChIInChI=1S/C8H6F3N5O2S/c9-8(10,11)5-14-7(16-15-5)19-2-3-1-4(17)13-6(18)12-3/h1H,2H2,(H,14,15,16)(H2,12,13,17,18)
InChIKeyUIYKWLXRRBHQOK-UHFFFAOYSA-N
XLogP0.49
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione (CID 2743505) is 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CSc2n[nH]c(C(F)(F)F)n2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UIYKWLXRRBHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5O2S/c9-8(10,11)5-14-7(16-15-5)19-2-3-1-4(17)13-6(18)12-3/h1H,2H2,(H,14,15,16)(H2,12,13,17,18).
What are the key properties of 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 293.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2743505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).