methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate

C29H25N9O3S — CID 20766394

IUPACmethyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(Nc2ccc(/N=N/c3ccccc3)cc2)nc(Nc2ccc(/N=N/c3ccccc3)cc2)n1
InChIInChI=1S/C29H25N9O3S/c1-41-42(39,40)20-27-32-28(30-21-12-16-25(17-13-21)37-35-23-8-4-2-5-9-23)34-29(33-27)31-22-14-18-26(19-15-22)38-36-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H2,30,31,32,33,34)/b37-35+,38-36+
InChIKeyVAJYZBPJLZZWLC-ATXIYDNESA-N
MW579.65 g/mol
LogP7.67
Rot. Bonds11

About methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate

methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate (PubChem CID 20766394) has the molecular formula C29H25N9O3S and a molecular weight of 579.65 g/mol. Its IUPAC name is methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate
PubChem CID20766394
Molecular FormulaC29H25N9O3S
Molecular Weight579.65 g/mol
Exact Mass579.18
IUPAC Namemethyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1nc(Nc2ccc(/N=N/c3ccccc3)cc2)nc(Nc2ccc(/N=N/c3ccccc3)cc2)n1
InChIInChI=1S/C29H25N9O3S/c1-41-42(39,40)20-27-32-28(30-21-12-16-25(17-13-21)37-35-23-8-4-2-5-9-23)34-29(33-27)31-22-14-18-26(19-15-22)38-36-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H2,30,31,32,33,34)/b37-35+,38-36+
InChIKeyVAJYZBPJLZZWLC-ATXIYDNESA-N
XLogP7.67
TPSA155.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4-phenyldiazenylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 101453864
2-N,2-N,6-N-trimethyl-4-N-(4-phenyldiazenylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 90346186
N-(4-phenyldiazenylphenyl)-1,3,5-triazin-2-amine
CID 19606814
2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid
CID 149301473
6-[(4-methoxyphenyl)methyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 58321884
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056
4-butan-2-yl-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 22774845
6-chloro-2-N-(2-methyl-4-phenyldiazenylphenyl)-4-N-[4-(naphthalen-2-yldiazenyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 89037912
2-(4-phenyldiazenylanilino)ethanesulfonyl fluoride
CID 3111898
sodium (4-phenyldiazenylanilino)methanesulfonic acid
CID 54606161
4-N-[4-[[4-[[4-(3,5-dimethylanilino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-2-N-(3,5-dimethylphenyl)-6-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 102307503

Frequently Asked Questions

What is the IUPAC name of methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate?
The IUPAC name of methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate (CID 20766394) is methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate.
What is the SMILES notation for methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate?
The canonical SMILES for methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate is COS(=O)(=O)Cc1nc(Nc2ccc(/N=N/c3ccccc3)cc2)nc(Nc2ccc(/N=N/c3ccccc3)cc2)n1.
What is the InChIKey of methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate?
The InChIKey is VAJYZBPJLZZWLC-ATXIYDNESA-N. The full InChI is InChI=1S/C29H25N9O3S/c1-41-42(39,40)20-27-32-28(30-21-12-16-25(17-13-21)37-35-23-8-4-2-5-9-23)34-29(33-27)31-22-14-18-26(19-15-22)38-36-24-10-6-3-7-11-24/h2-19H,20H2,1H3,(H2,30,31,32,33,34)/b37-35+,38-36+.
What are the key properties of methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate?
methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate has a molecular weight of 579.65 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4,6-bis(4-phenyldiazenylanilino)-1,3,5-triazin-2-yl]methanesulfonate is sourced from PubChem (CID 20766394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).