2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H16FN5OS — CID 135646414

IUPAC2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)C(c1cccc(F)c1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C19H16FN5OS/c20-12-4-1-3-10(7-12)17-16-13(22-19-23-18(21)24-25(17)19)8-11(9-14(16)26)15-5-2-6-27-15/h1-7,11,17H,8-9H2,(H3,21,22,23,24)
InChIKeyYHBZDJJXOOEOFL-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.48
Rot. Bonds2

About 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646414) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135646414
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)C(c1cccc(F)c1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C19H16FN5OS/c20-12-4-1-3-10(7-12)17-16-13(22-19-23-18(21)24-25(17)19)8-11(9-14(16)26)15-5-2-6-27-15/h1-7,11,17H,8-9H2,(H3,21,22,23,24)
InChIKeyYHBZDJJXOOEOFL-UHFFFAOYSA-N
XLogP3.48
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-amino-9-(3-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646417
(6R,9S)-2-amino-6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914255
(6S,9S)-2-amino-9-(4-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913293
4-[(6S,9R)-2-amino-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135914218
(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914208
9-(3-bromophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646124
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913385
(6S,9R)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904551
(6S,9R)-2-amino-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913964
(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904553
(6S,9R)-9-(3,4-dihydroxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913410

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135646414) is 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Nc1nc2n(n1)C(c1cccc(F)c1)C1=C(CC(c3cccs3)CC1=O)N2.
What is the InChIKey of 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YHBZDJJXOOEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-12-4-1-3-10(7-12)17-16-13(22-19-23-18(21)24-25(17)19)8-11(9-14(16)26)15-5-2-6-27-15/h1-7,11,17H,8-9H2,(H3,21,22,23,24).
What are the key properties of 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 381.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).