2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol

C24H22N8O3S — CID 39378671

IUPAC2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1SCCO
InChIInChI=1S/C24H22N8O3S/c33-13-14-36-21-12-11-17(15-20(21)32(34)35)16-25-31-24-29-22(26-18-7-3-1-4-8-18)28-23(30-24)27-19-9-5-2-6-10-19/h1-12,15-16,33H,13-14H2,(H3,26,27,28,29,30,31)/b25-16+
InChIKeyYUNZMRSRIWUDTA-PCLIKHOPSA-N
MW502.56 g/mol
LogP4.80
Rot. Bonds11

About 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol

2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol (PubChem CID 39378671) has the molecular formula C24H22N8O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
PubChem CID39378671
Molecular FormulaC24H22N8O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
SMILESO=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1SCCO
InChIInChI=1S/C24H22N8O3S/c33-13-14-36-21-12-11-17(15-20(21)32(34)35)16-25-31-24-29-22(26-18-7-3-1-4-8-18)28-23(30-24)27-19-9-5-2-6-10-19/h1-12,15-16,33H,13-14H2,(H3,26,27,28,29,30,31)/b25-16+
InChIKeyYUNZMRSRIWUDTA-PCLIKHOPSA-N
XLogP4.80
TPSA150.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenylacetamide
CID 6142556
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
CID 3502572
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
1-ethyl-3-[(E)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]thiourea
CID 39378546
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135833934
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797
3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 3381171
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 6302561
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol?
The IUPAC name of 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol (CID 39378671) is 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol?
The canonical SMILES for 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol is O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1SCCO.
What is the InChIKey of 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol?
The InChIKey is YUNZMRSRIWUDTA-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N8O3S/c33-13-14-36-21-12-11-17(15-20(21)32(34)35)16-25-31-24-29-22(26-18-7-3-1-4-8-18)28-23(30-24)27-19-9-5-2-6-10-19/h1-12,15-16,33H,13-14H2,(H3,26,27,28,29,30,31)/b25-16+.
What are the key properties of 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol?
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol has a molecular weight of 502.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol is sourced from PubChem (CID 39378671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).