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

C17H14N4OS — CID 3071236

IUPAC6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCS(=O)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIInChI=1S/C17H14N4OS/c1-2-23(22)17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyCDRXPDNVZGPBGW-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.07
Rot. Bonds3

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

6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 3071236) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID3071236
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCS(=O)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIInChI=1S/C17H14N4OS/c1-2-23(22)17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyCDRXPDNVZGPBGW-UHFFFAOYSA-N
XLogP3.07
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (CID 3071236) is 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is CCS(=O)c1nn2c(-c3ccccc3)nnc2c2ccccc12.
What is the InChIKey of 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is CDRXPDNVZGPBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-2-23(22)17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 322.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 3071236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).