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

C10H11F3N6OS — CID 106775144

IUPAC4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(NC)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C10H11F3N6OS/c1-3-19-8(20)17-18-9(19)21-6-4-5(14-2)15-7(16-6)10(11,12)13/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16)
InChIKeyLUUMGZWQYHQBJL-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.59
Rot. Bonds4

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

4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 106775144) has the molecular formula C10H11F3N6OS and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID106775144
Molecular FormulaC10H11F3N6OS
Molecular Weight320.30 g/mol
Exact Mass320.07
IUPAC Name4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(NC)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C10H11F3N6OS/c1-3-19-8(20)17-18-9(19)21-6-4-5(14-2)15-7(16-6)10(11,12)13/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16)
InChIKeyLUUMGZWQYHQBJL-UHFFFAOYSA-N
XLogP1.59
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 106775144) is 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(NC)nc(C(F)(F)F)n2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is LUUMGZWQYHQBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6OS/c1-3-19-8(20)17-18-9(19)21-6-4-5(14-2)15-7(16-6)10(11,12)13/h4H,3H2,1-2H3,(H,17,20)(H,14,15,16).
What are the key properties of 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 320.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106775144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).