[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate

C15H11N5O5S — CID 5349321

IUPAC[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C15H11N5O5S/c21-20(22)14-3-1-2-4-15(14)26(23,24)25-13-7-5-12(6-8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+
InChIKeyHGZFOMYWCUBGMB-GIJQJNRQSA-N
MW373.35 g/mol
LogP1.84
Rot. Bonds6

About [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate

[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 5349321) has the molecular formula C15H11N5O5S and a molecular weight of 373.35 g/mol. Its IUPAC name is [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate
PubChem CID5349321
Molecular FormulaC15H11N5O5S
Molecular Weight373.35 g/mol
Exact Mass373.05
IUPAC Name[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C15H11N5O5S/c21-20(22)14-3-1-2-4-15(14)26(23,24)25-13-7-5-12(6-8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+
InChIKeyHGZFOMYWCUBGMB-GIJQJNRQSA-N
XLogP1.84
TPSA129.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
CID 2286266
1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
CID 110504409
(Z)-1-(4-phenylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5425371
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821
(E)-1-[4-(difluoromethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858839
[2-methoxy-5-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 165340863
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate (CID 5349321) is [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is HGZFOMYWCUBGMB-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H11N5O5S/c21-20(22)14-3-1-2-4-15(14)26(23,24)25-13-7-5-12(6-8-13)9-18-19-10-16-17-11-19/h1-11H/b18-9+.
What are the key properties of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate?
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 373.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 5349321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).