5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C16H12F3N3OS — CID 162515719

IUPAC5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc(C(F)(F)F)cc3)sc2nc2n1CCCC2
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)10-6-4-9(5-7-10)13-21-12-14(24-13)20-11-3-1-2-8-22(11)15(12)23/h4-7H,1-3,8H2
InChIKeyFAJBNOKBPQRKGO-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.88
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 162515719) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID162515719
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccc(C(F)(F)F)cc3)sc2nc2n1CCCC2
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)10-6-4-9(5-7-10)13-21-12-14(24-13)20-11-3-1-2-8-22(11)15(12)23/h4-7H,1-3,8H2
InChIKeyFAJBNOKBPQRKGO-UHFFFAOYSA-N
XLogP3.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-5-methyl-thiazolo[5,4-d]pyrimidin-7(6H)-one
CID 66757824
5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 91808718
5-amino-N-[1-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808720
5-amino-N-[1-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808721
5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808722
5-methyl-2-phenyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733025
5-methyl-2-(4-methylphenyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733027
5-methyl-2-(3-methylphenyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733033
2-(3-fluorophenyl)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733035
5-methyl-2-[4-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733029
5-methyl-2-[3-(trifluoromethyl)phenyl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733036
N-benzyl-6-[(4-fluorophenyl)methyl]-7-oxo-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 10385947

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 162515719) is 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2nc(-c3ccc(C(F)(F)F)cc3)sc2nc2n1CCCC2.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is FAJBNOKBPQRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)10-6-4-9(5-7-10)13-21-12-14(24-13)20-11-3-1-2-8-22(11)15(12)23/h4-7H,1-3,8H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 351.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-6-thia-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 162515719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).