6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine

C24H27N5O2S — CID 4906921

IUPAC6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nn12
InChIInChI=1S/C24H27N5O2S/c1-3-9-22-25-26-24-20-11-6-5-10-19(20)23(27-29(22)24)18-13-12-17(2)21(16-18)32(30,31)28-14-7-4-8-15-28/h5-6,10-13,16H,3-4,7-9,14-15H2,1-2H3
InChIKeyVFPWQYQAWRZRRE-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.38
Rot. Bonds5

About 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine

6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 4906921) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID4906921
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nn12
InChIInChI=1S/C24H27N5O2S/c1-3-9-22-25-26-24-20-11-6-5-10-19(20)23(27-29(22)24)18-13-12-17(2)21(16-18)32(30,31)28-14-7-4-8-15-28/h5-6,10-13,16H,3-4,7-9,14-15H2,1-2H3
InChIKeyVFPWQYQAWRZRRE-UHFFFAOYSA-N
XLogP4.38
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4910939
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 41074915
2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
CID 4904359
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
CID 41092079
2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4908873
2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
4-methyl-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]benzenesulfonamide
CID 4904992
2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one
CID 135413659
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
CID 1301285
N-(1-hydroxybutan-2-yl)-2-methyl-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
CID 4912322
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38954975
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine (CID 4906921) is 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine is CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nn12.
What is the InChIKey of 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VFPWQYQAWRZRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-3-9-22-25-26-24-20-11-6-5-10-19(20)23(27-29(22)24)18-13-12-17(2)21(16-18)32(30,31)28-14-7-4-8-15-28/h5-6,10-13,16H,3-4,7-9,14-15H2,1-2H3.
What are the key properties of 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine?
6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 449.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-propyl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 4906921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).