6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

C22H16N4S — CID 11440056

IUPAC6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C22H16N4S/c1-3-9-16(10-4-1)15-27-22-19-14-8-7-13-18(19)21-24-23-20(26(21)25-22)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyCWUDXTOMSGYZBT-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.24
Rot. Bonds4

About 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 11440056) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID11440056
Molecular FormulaC22H16N4S
Molecular Weight368.47 g/mol
Exact Mass368.11
IUPAC Name6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIInChI=1S/C22H16N4S/c1-3-9-16(10-4-1)15-27-22-19-14-8-7-13-18(19)21-24-23-20(26(21)25-22)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyCWUDXTOMSGYZBT-UHFFFAOYSA-N
XLogP5.24
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (CID 11440056) is 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1.
What is the InChIKey of 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is CWUDXTOMSGYZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4S/c1-3-9-16(10-4-1)15-27-22-19-14-8-7-13-18(19)21-24-23-20(26(21)25-22)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 368.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 11440056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).