N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide

C20H21N5O2S — CID 4910939

IUPACN,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC)c3)nn12
InChIInChI=1S/C20H21N5O2S/c1-4-7-18-22-23-20-16-9-6-5-8-15(16)19(24-25(18)20)14-11-10-13(2)17(12-14)28(26,27)21-3/h5-6,8-12,21H,4,7H2,1-3H3
InChIKeyMUBPCJHECHKQGP-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.11
Rot. Bonds5

About N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide

N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide (PubChem CID 4910939) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
PubChem CID4910939
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide
SMILESCCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC)c3)nn12
InChIInChI=1S/C20H21N5O2S/c1-4-7-18-22-23-20-16-9-6-5-8-15(16)19(24-25(18)20)14-11-10-13(2)17(12-14)28(26,27)21-3/h5-6,8-12,21H,4,7H2,1-3H3
InChIKeyMUBPCJHECHKQGP-UHFFFAOYSA-N
XLogP3.11
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The IUPAC name of N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide (CID 4910939) is N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NC)c3)nn12.
What is the InChIKey of N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
The InChIKey is MUBPCJHECHKQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-7-18-22-23-20-16-9-6-5-8-15(16)19(24-25(18)20)14-11-10-13(2)17(12-14)28(26,27)21-3/h5-6,8-12,21H,4,7H2,1-3H3.
What are the key properties of N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide?
N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide has a molecular weight of 395.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-(3-propyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 4910939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).