3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine

C19H16N6 — CID 644973

IUPAC3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1
InChIInChI=1S/C19H16N6/c1-2-6-14(7-3-1)12-25-19-17(22-23-25)18(20-13-21-19)24-11-10-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
InChIKeyWKMZYYGTJZCIOS-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.96
Rot. Bonds3

About 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine

3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 644973) has the molecular formula C19H16N6 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID644973
Molecular FormulaC19H16N6
Molecular Weight328.38 g/mol
Exact Mass328.14
IUPAC Name3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine
SMILESc1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1
InChIInChI=1S/C19H16N6/c1-2-6-14(7-3-1)12-25-19-17(22-23-25)18(20-13-21-19)24-11-10-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
InChIKeyWKMZYYGTJZCIOS-UHFFFAOYSA-N
XLogP2.96
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine (CID 644973) is 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine is c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1.
What is the InChIKey of 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is WKMZYYGTJZCIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6/c1-2-6-14(7-3-1)12-25-19-17(22-23-25)18(20-13-21-19)24-11-10-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2.
What are the key properties of 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine?
3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 328.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2,3-dihydroindol-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 644973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).