9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H13F3N4OS — CID 4905045

IUPAC9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)s1
InChIInChI=1S/C15H13F3N4OS/c1-7-5-6-10(24-7)12-11-8(3-2-4-9(11)23)19-14-20-13(15(16,17)18)21-22(12)14/h5-6,12H,2-4H2,1H3,(H,19,20,21)
InChIKeySWFBGRYAOJXTQR-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.69
Rot. Bonds1

About 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4905045) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4905045
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC Name9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)s1
InChIInChI=1S/C15H13F3N4OS/c1-7-5-6-10(24-7)12-11-8(3-2-4-9(11)23)19-14-20-13(15(16,17)18)21-22(12)14/h5-6,12H,2-4H2,1H3,(H,19,20,21)
InChIKeySWFBGRYAOJXTQR-UHFFFAOYSA-N
XLogP3.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4905045) is 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)s1.
What is the InChIKey of 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is SWFBGRYAOJXTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c1-7-5-6-10(24-7)12-11-8(3-2-4-9(11)23)19-14-20-13(15(16,17)18)21-22(12)14/h5-6,12H,2-4H2,1H3,(H,19,20,21).
What are the key properties of 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 354.36 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4905045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).