3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C8H7F3N6OS — CID 106775154

IUPAC3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(N)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H7F3N6OS/c1-17-6(18)15-16-7(17)19-4-2-3(12)13-5(14-4)8(9,10)11/h2H,1H3,(H,15,18)(H2,12,13,14)
InChIKeyOMKYERLRRMSRQB-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.65
Rot. Bonds2

About 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 106775154) has the molecular formula C8H7F3N6OS and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID106775154
Molecular FormulaC8H7F3N6OS
Molecular Weight292.25 g/mol
Exact Mass292.04
IUPAC Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(N)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H7F3N6OS/c1-17-6(18)15-16-7(17)19-4-2-3(12)13-5(14-4)8(9,10)11/h2H,1H3,(H,15,18)(H2,12,13,14)
InChIKeyOMKYERLRRMSRQB-UHFFFAOYSA-N
XLogP0.65
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 106775154) is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cc(N)nc(C(F)(F)F)n2)n[nH]c1=O.
What is the InChIKey of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OMKYERLRRMSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6OS/c1-17-6(18)15-16-7(17)19-4-2-3(12)13-5(14-4)8(9,10)11/h2H,1H3,(H,15,18)(H2,12,13,14).
What are the key properties of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 292.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106775154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).