2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione

C10H9F3N4S — CID 22159300

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione
SMILESFC(F)(F)c1nc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)8-15-9-14-6-4-2-1-3-5(6)7(18)17(9)16-8/h1-4H2,(H,14,15,16)
InChIKeyVNARTKIYJLRRSC-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.68
Rot. Bonds

About 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione

2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione (PubChem CID 22159300) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione
PubChem CID22159300
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione
SMILESFC(F)(F)c1nc2nc3c(c(=S)n2[nH]1)CCCC3
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)8-15-9-14-6-4-2-1-3-5(6)7(18)17(9)16-8/h1-4H2,(H,14,15,16)
InChIKeyVNARTKIYJLRRSC-UHFFFAOYSA-N
XLogP2.68
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione (CID 22159300) is 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione is FC(F)(F)c1nc2nc3c(c(=S)n2[nH]1)CCCC3.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione?
The InChIKey is VNARTKIYJLRRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-10(12,13)8-15-9-14-6-4-2-1-3-5(6)7(18)17(9)16-8/h1-4H2,(H,14,15,16).
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione?
2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione has a molecular weight of 274.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 22159300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).