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

C10H10F3N5OS — CID 106748805

IUPAC3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C10H10F3N5OS/c1-2-18-8(19)16-17-9(18)20-6-3-7(10(11,12)13)15-4-5(6)14/h3-4H,2,14H2,1H3,(H,16,19)
InChIKeyIOILIDWSABRNGC-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.74
Rot. Bonds3

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

3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 106748805) has the molecular formula C10H10F3N5OS and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID106748805
Molecular FormulaC10H10F3N5OS
Molecular Weight305.29 g/mol
Exact Mass305.06
IUPAC Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C10H10F3N5OS/c1-2-18-8(19)16-17-9(18)20-6-3-7(10(11,12)13)15-4-5(6)14/h3-4H,2,14H2,1H3,(H,16,19)
InChIKeyIOILIDWSABRNGC-UHFFFAOYSA-N
XLogP1.74
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 106748805) is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O.
What is the InChIKey of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IOILIDWSABRNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5OS/c1-2-18-8(19)16-17-9(18)20-6-3-7(10(11,12)13)15-4-5(6)14/h3-4H,2,14H2,1H3,(H,16,19).
What are the key properties of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).