N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide

C22H25N5O3S — CID 146068437

IUPACN-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2nnn3c2CN(Cc2ccccc2)C(=O)C3C)cc1
InChIInChI=1S/C22H25N5O3S/c1-3-17-9-11-19(12-10-17)31(29,30)23-13-20-21-15-26(14-18-7-5-4-6-8-18)22(28)16(2)27(21)25-24-20/h4-12,16,23H,3,13-15H2,1-2H3
InChIKeyUVEOWCWEMHEJAW-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.42
Rot. Bonds7

About N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide

N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide (PubChem CID 146068437) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide
PubChem CID146068437
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCc2nnn3c2CN(Cc2ccccc2)C(=O)C3C)cc1
InChIInChI=1S/C22H25N5O3S/c1-3-17-9-11-19(12-10-17)31(29,30)23-13-20-21-15-26(14-18-7-5-4-6-8-18)22(28)16(2)27(21)25-24-20/h4-12,16,23H,3,13-15H2,1-2H3
InChIKeyUVEOWCWEMHEJAW-UHFFFAOYSA-N
XLogP2.42
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-3-(2-methoxyethyl)urea
CID 146068432
N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-1-ethylpyrazole-3-carboxamide
CID 146068429
5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
CID 170635766
(7S)-5,7-dibenzyl-3-prop-2-enyl-4,7-dihydrotriazolo[1,5-a]pyrazin-6-one
CID 25213421
N-[(5-benzyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]propanamide
CID 146068410
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441
4-ethyl-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640271
1-benzyl-4-(4-ethylphenyl)piperidin-2-one
CID 139936117
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
4-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 53278552
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322575

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide (CID 146068437) is N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NCc2nnn3c2CN(Cc2ccccc2)C(=O)C3C)cc1.
What is the InChIKey of N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide?
The InChIKey is UVEOWCWEMHEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-17-9-11-19(12-10-17)31(29,30)23-13-20-21-15-26(14-18-7-5-4-6-8-18)22(28)16(2)27(21)25-24-20/h4-12,16,23H,3,13-15H2,1-2H3.
What are the key properties of N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide?
N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-7-methyl-6-oxo-4,7-dihydrotriazolo[1,5-a]pyrazin-3-yl)methyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 146068437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).