6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine

C18H16N4O3S — CID 3062457

IUPAC6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIInChI=1S/C18H16N4O3S/c1-3-26(23,24)18-15-7-5-4-6-14(15)17-20-19-16(22(17)21-18)12-8-10-13(25-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyPCXOEFUAUGJHIB-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.75
Rot. Bonds4

About 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine

6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 3062457) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID3062457
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIInChI=1S/C18H16N4O3S/c1-3-26(23,24)18-15-7-5-4-6-14(15)17-20-19-16(22(17)21-18)12-8-10-13(25-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyPCXOEFUAUGJHIB-UHFFFAOYSA-N
XLogP2.75
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 3062457) is 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine is CCS(=O)(=O)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12.
What is the InChIKey of 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is PCXOEFUAUGJHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-3-26(23,24)18-15-7-5-4-6-14(15)17-20-19-16(22(17)21-18)12-8-10-13(25-2)11-9-12/h4-11H,3H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 368.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 3062457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).