2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21FN4O2S — CID 3468044

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-16-11-9-14(10-12-16)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)31-13-15-5-2-3-6-17(15)24/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3,(H,25,26,27)
InChIKeyHMVSBVAUVOQKQH-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.74
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3468044) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3468044
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-16-11-9-14(10-12-16)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)31-13-15-5-2-3-6-17(15)24/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3,(H,25,26,27)
InChIKeyHMVSBVAUVOQKQH-UHFFFAOYSA-N
XLogP4.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3468044) is 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HMVSBVAUVOQKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-30-16-11-9-14(10-12-16)21-20-18(7-4-8-19(20)29)25-22-26-23(27-28(21)22)31-13-15-5-2-3-6-17(15)24/h2-3,5-6,9-12,21H,4,7-8,13H2,1H3,(H,25,26,27).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3468044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).