[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate

C28H23N5O3S — CID 177460501

IUPAC[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(/C=N/Nc3ccccc3)cc(-c3cn(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C28H23N5O3S/c1-21-12-14-27(15-13-21)37(34,35)36-26-17-22(19-29-30-24-8-4-2-5-9-24)16-23(18-26)28-20-33(32-31-28)25-10-6-3-7-11-25/h2-20,30H,1H3/b29-19+
InChIKeyBSEDEDIBMYQLOL-VUTHCHCSSA-N
MW509.59 g/mol
LogP5.46
Rot. Bonds8

About [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate

[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 177460501) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID177460501
Molecular FormulaC28H23N5O3S
Molecular Weight509.59 g/mol
Exact Mass509.15
IUPAC Name[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(/C=N/Nc3ccccc3)cc(-c3cn(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C28H23N5O3S/c1-21-12-14-27(15-13-21)37(34,35)36-26-17-22(19-29-30-24-8-4-2-5-9-24)16-23(18-26)28-20-33(32-31-28)25-10-6-3-7-11-25/h2-20,30H,1H3/b29-19+
InChIKeyBSEDEDIBMYQLOL-VUTHCHCSSA-N
XLogP5.46
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 124850551
[4-[1-(4-methylphenyl)triazol-4-yl]phenyl] sulfamate
CID 160971496
ethane;4-(1-phenyltriazol-4-yl)benzaldehyde
CID 91438948
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
4-methyl-N-[(3-phenoxyphenyl)methylideneamino]aniline;hydrochloride
CID 73242918
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]aniline
CID 50857555
N-[4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]phenyl]-4-methylbenzenesulfonamide
CID 21237396
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-phenyltriazole
CID 175596970
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
N-[(Z)-(4-phenylphenyl)methylideneamino]aniline
CID 5356673

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate (CID 177460501) is [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(/C=N/Nc3ccccc3)cc(-c3cn(-c4ccccc4)nn3)c2)cc1.
What is the InChIKey of [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is BSEDEDIBMYQLOL-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H23N5O3S/c1-21-12-14-27(15-13-21)37(34,35)36-26-17-22(19-29-30-24-8-4-2-5-9-24)16-23(18-26)28-20-33(32-31-28)25-10-6-3-7-11-25/h2-20,30H,1H3/b29-19+.
What are the key properties of [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate?
[3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 509.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(phenylhydrazinylidene)methyl]-5-(1-phenyltriazol-4-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177460501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).