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

C9H9F3N6OS — CID 106775146

IUPAC3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(N)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H9F3N6OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(13)14-6(15-5)9(10,11)12/h3H,2H2,1H3,(H,16,19)(H2,13,14,15)
InChIKeySSGJULGEFSFGJC-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.13
Rot. Bonds3

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

3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 106775146) has the molecular formula C9H9F3N6OS and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID106775146
Molecular FormulaC9H9F3N6OS
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(N)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H9F3N6OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(13)14-6(15-5)9(10,11)12/h3H,2H2,1H3,(H,16,19)(H2,13,14,15)
InChIKeySSGJULGEFSFGJC-UHFFFAOYSA-N
XLogP1.13
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 106768716
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 106768718
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106768719
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106768721
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106768723
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106775140
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106775142
4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106775144
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106775148
4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106775152
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 106775154
3-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 106775156

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 106775146) is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(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-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is SSGJULGEFSFGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(13)14-6(15-5)9(10,11)12/h3H,2H2,1H3,(H,16,19)(H2,13,14,15).
What are the key properties of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.27 g/mol, XLogP of 1.13, 3 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106775146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).