1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

C21H17FN6OS — CID 18554361

IUPAC1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C21H17FN6OS/c22-16-7-5-14(6-8-16)11-28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2
InChIKeyCDHQGNCTWPMHLQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.09
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (PubChem CID 18554361) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
PubChem CID18554361
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C21H17FN6OS/c22-16-7-5-14(6-8-16)11-28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2
InChIKeyCDHQGNCTWPMHLQ-UHFFFAOYSA-N
XLogP3.09
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (CID 18554361) is 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The InChIKey is CDHQGNCTWPMHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c22-16-7-5-14(6-8-16)11-28-20-19(25-26-28)21(24-13-23-20)30-12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone has a molecular weight of 420.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is sourced from PubChem (CID 18554361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).