3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine

C19H16ClN5S — CID 43955231

IUPAC3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCC(Sc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H16ClN5S/c1-13(15-5-3-2-4-6-15)26-19-17-18(21-12-22-19)25(24-23-17)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3
InChIKeyZNVRBBUFUHOYLK-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.78
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine

3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine (PubChem CID 43955231) has the molecular formula C19H16ClN5S and a molecular weight of 381.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
PubChem CID43955231
Molecular FormulaC19H16ClN5S
Molecular Weight381.89 g/mol
Exact Mass381.08
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
SMILESCC(Sc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H16ClN5S/c1-13(15-5-3-2-4-6-15)26-19-17-18(21-12-22-19)25(24-23-17)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3
InChIKeyZNVRBBUFUHOYLK-UHFFFAOYSA-N
XLogP4.78
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine (CID 43955231) is 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine is CC(Sc1ncnc2c1nnn2Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine?
The InChIKey is ZNVRBBUFUHOYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S/c1-13(15-5-3-2-4-6-15)26-19-17-18(21-12-22-19)25(24-23-17)11-14-7-9-16(20)10-8-14/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine?
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine has a molecular weight of 381.89 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 43955231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).