7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C8H8F3N5OS — CID 114188013

IUPAC7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCSC(F)(F)F)ncn12
InChIInChI=1S/C8H8F3N5OS/c9-8(10,11)18-2-1-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17)
InChIKeyGIPBPJZZILVIQK-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.08
Rot. Bonds4

About 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114188013) has the molecular formula C8H8F3N5OS and a molecular weight of 279.25 g/mol. Its IUPAC name is 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114188013
Molecular FormulaC8H8F3N5OS
Molecular Weight279.25 g/mol
Exact Mass279.04
IUPAC Name7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCSC(F)(F)F)ncn12
InChIInChI=1S/C8H8F3N5OS/c9-8(10,11)18-2-1-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17)
InChIKeyGIPBPJZZILVIQK-UHFFFAOYSA-N
XLogP1.08
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114188013) is 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCSC(F)(F)F)ncn12.
What is the InChIKey of 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GIPBPJZZILVIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5OS/c9-8(10,11)18-2-1-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17).
What are the key properties of 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 279.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114188013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).