2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol

C32H26N12O6S2 — CID 156600244

IUPAC2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(-c3nc(SCCCCSc4n[nH]c(-c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)ccc5O)n4)n[nH]3)c2)cc1
InChIInChI=1S/C32H26N12O6S2/c45-27-13-7-21(37-35-19-3-9-23(10-4-19)43(47)48)17-25(27)29-33-31(41-39-29)51-15-1-2-16-52-32-34-30(40-42-32)26-18-22(8-14-28(26)46)38-36-20-5-11-24(12-6-20)44(49)50/h3-14,17-18,45-46H,1-2,15-16H2,(H,33,39,41)(H,34,40,42)/b37-35+,38-36+
InChIKeyVIZWSIHDOUPNDR-ATXIYDNESA-N
MW738.77 g/mol
LogP8.98
Rot. Bonds15

About 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol

2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol (PubChem CID 156600244) has the molecular formula C32H26N12O6S2 and a molecular weight of 738.77 g/mol. Its IUPAC name is 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol
PubChem CID156600244
Molecular FormulaC32H26N12O6S2
Molecular Weight738.77 g/mol
Exact Mass738.15
IUPAC Name2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(-c3nc(SCCCCSc4n[nH]c(-c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)ccc5O)n4)n[nH]3)c2)cc1
InChIInChI=1S/C32H26N12O6S2/c45-27-13-7-21(37-35-19-3-9-23(10-4-19)43(47)48)17-25(27)29-33-31(41-39-29)51-15-1-2-16-52-32-34-30(40-42-32)26-18-22(8-14-28(26)46)38-36-20-5-11-24(12-6-20)44(49)50/h3-14,17-18,45-46H,1-2,15-16H2,(H,33,39,41)(H,34,40,42)/b37-35+,38-36+
InChIKeyVIZWSIHDOUPNDR-ATXIYDNESA-N
XLogP8.98
TPSA259.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol with MolForge

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Related Compounds

2-(1H-indol-2-yl)-4-[(4-nitrophenyl)diazenyl]phenol
CID 136771287
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3165677
5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
CID 156600249
5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
CID 86964700
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
(4-nitrophenyl)-phenyldiazene
CID 17222
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol (CID 156600244) is 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(-c3nc(SCCCCSc4n[nH]c(-c5cc(/N=N/c6ccc([N+](=O)[O-])cc6)ccc5O)n4)n[nH]3)c2)cc1.
What is the InChIKey of 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol?
The InChIKey is VIZWSIHDOUPNDR-ATXIYDNESA-N. The full InChI is InChI=1S/C32H26N12O6S2/c45-27-13-7-21(37-35-19-3-9-23(10-4-19)43(47)48)17-25(27)29-33-31(41-39-29)51-15-1-2-16-52-32-34-30(40-42-32)26-18-22(8-14-28(26)46)38-36-20-5-11-24(12-6-20)44(49)50/h3-14,17-18,45-46H,1-2,15-16H2,(H,33,39,41)(H,34,40,42)/b37-35+,38-36+.
What are the key properties of 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol?
2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol has a molecular weight of 738.77 g/mol, XLogP of 8.98, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 156600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).