3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine

C24H19N5S — CID 11154090

IUPAC3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine
SMILESc1ccc(CSc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C24H19N5S/c1-4-10-18(11-5-1)16-29-23-21(27-28-29)24(30-17-19-12-6-2-7-13-19)26-22(25-23)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyBUSDFRIYIWSPCH-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.23
Rot. Bonds6

About 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine

3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine (PubChem CID 11154090) has the molecular formula C24H19N5S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine
PubChem CID11154090
Molecular FormulaC24H19N5S
Molecular Weight409.52 g/mol
Exact Mass409.14
IUPAC Name3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine
SMILESc1ccc(CSc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIInChI=1S/C24H19N5S/c1-4-10-18(11-5-1)16-29-23-21(27-28-29)24(30-17-19-12-6-2-7-13-19)26-22(25-23)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyBUSDFRIYIWSPCH-UHFFFAOYSA-N
XLogP5.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)-2-fluorobenzamide
CID 44590917
N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
CID 168958998
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
3-benzyl-5-chlorotriazolo[4,5-d]pyrimidin-7-amine
CID 124908742
7-methoxy-5-phenyl-3-propyltriazolo[4,5-d]pyrimidine
CID 25112783
1-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)propan-2-ol
CID 11254778
3-[(4-methylphenyl)methyl]-7-(pyridin-3-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7087497
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141296
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine (CID 11154090) is 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine is c1ccc(CSc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine?
The InChIKey is BUSDFRIYIWSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5S/c1-4-10-18(11-5-1)16-29-23-21(27-28-29)24(30-17-19-12-6-2-7-13-19)26-22(25-23)20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine?
3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine has a molecular weight of 409.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-benzylsulfanyl-5-phenyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 11154090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).