1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

C21H17FN6OS — CID 6623616

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C21H17FN6OS/c22-15-7-9-16(10-8-15)28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-11-3-5-14-4-1-2-6-17(14)27/h1-2,4,6-10,13H,3,5,11-12H2
InChIKeyFSKKFMHRCKFXFQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (PubChem CID 6623616) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
PubChem CID6623616
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C21H17FN6OS/c22-15-7-9-16(10-8-15)28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-11-3-5-14-4-1-2-6-17(14)27/h1-2,4,6-10,13H,3,5,11-12H2
InChIKeyFSKKFMHRCKFXFQ-UHFFFAOYSA-N
XLogP3.42
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (CID 6623616) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The InChIKey is FSKKFMHRCKFXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c22-15-7-9-16(10-8-15)28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-11-3-5-14-4-1-2-6-17(14)27/h1-2,4,6-10,13H,3,5,11-12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone has a molecular weight of 420.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is sourced from PubChem (CID 6623616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).