2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione

C29H28Br3N7O4S2 — CID 136639904

IUPAC2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1c(Br)cc(Br)cc1Br.Cc1ccc(S(=O)(=O)NC2=NCN(CC(=O)O)CN2)cc1
InChIInChI=1S/C17H12Br3N3S.C12H16N4O4S/c1-10-13(9-21-16-14(19)7-11(18)8-15(16)20)17(24)23(22-10)12-5-3-2-4-6-12;1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18/h2-9,22H,1H3;2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15)/b21-9+;
InChIKeyRETJHQQLOIGGCD-CSFJJMQLSA-N
MW842.43 g/mol
LogP6.42
Rot. Bonds7

About 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione

2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione (PubChem CID 136639904) has the molecular formula C29H28Br3N7O4S2 and a molecular weight of 842.43 g/mol. Its IUPAC name is 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione
PubChem CID136639904
Molecular FormulaC29H28Br3N7O4S2
Molecular Weight842.43 g/mol
Exact Mass838.92
IUPAC Name2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1c(Br)cc(Br)cc1Br.Cc1ccc(S(=O)(=O)NC2=NCN(CC(=O)O)CN2)cc1
InChIInChI=1S/C17H12Br3N3S.C12H16N4O4S/c1-10-13(9-21-16-14(19)7-11(18)8-15(16)20)17(24)23(22-10)12-5-3-2-4-6-12;1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18/h2-9,22H,1H3;2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15)/b21-9+;
InChIKeyRETJHQQLOIGGCD-CSFJJMQLSA-N
XLogP6.42
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.43
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
CID 23673980
N-[3-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 38021503
N-(3-ethyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 3450959
4-methyl-N-[3-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 7339712
4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 793655
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 2863181
N-(3-cycloheptyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 7339714
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
N-[3-(2,3-dimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 17336978
4-[(2-methoxy-5-nitrophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 1123712
4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 124797704
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione?
The IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione (CID 136639904) is 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione?
The canonical SMILES for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione is Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1c(Br)cc(Br)cc1Br.Cc1ccc(S(=O)(=O)NC2=NCN(CC(=O)O)CN2)cc1.
What is the InChIKey of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione?
The InChIKey is RETJHQQLOIGGCD-CSFJJMQLSA-N. The full InChI is InChI=1S/C17H12Br3N3S.C12H16N4O4S/c1-10-13(9-21-16-14(19)7-11(18)8-15(16)20)17(24)23(22-10)12-5-3-2-4-6-12;1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18/h2-9,22H,1H3;2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15)/b21-9+;.
What are the key properties of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione?
2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione has a molecular weight of 842.43 g/mol, XLogP of 6.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione is sourced from PubChem (CID 136639904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).