N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

C21H23N5O3S — CID 1295462

IUPACN-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C21H23N5O3S/c1-13-15-8-6-7-9-16(15)19-22-23-20(26(19)24-13)17-12-14(10-11-18(17)29-5)30(27,28)25-21(2,3)4/h6-12,25H,1-5H3
InChIKeyUJPFTIBVWDRXKZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.34
Rot. Bonds4

About N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (PubChem CID 1295462) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
PubChem CID1295462
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12
InChIInChI=1S/C21H23N5O3S/c1-13-15-8-6-7-9-16(15)19-22-23-20(26(19)24-13)17-12-14(10-11-18(17)29-5)30(27,28)25-21(2,3)4/h6-12,25H,1-5H3
InChIKeyUJPFTIBVWDRXKZ-UHFFFAOYSA-N
XLogP3.34
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide (CID 1295462) is N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nnc2c3ccccc3c(C)nn12.
What is the InChIKey of N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
The InChIKey is UJPFTIBVWDRXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-15-8-6-7-9-16(15)19-22-23-20(26(19)24-13)17-12-14(10-11-18(17)29-5)30(27,28)25-21(2,3)4/h6-12,25H,1-5H3.
What are the key properties of N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide?
N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 1295462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).