4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol

C17H15N5O3S — CID 135667341

IUPAC4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N5O3S/c1-12-2-4-13(5-3-12)10-26-17-20-18-11-21(17)19-9-14-6-7-16(23)15(8-14)22(24)25/h2-9,11,23H,10H2,1H3/b19-9+
InChIKeyVXVRGAKGCWFKDE-DJKKODMXSA-N
MW369.41 g/mol
LogP3.37
Rot. Bonds6

About 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol

4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol (PubChem CID 135667341) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
PubChem CID135667341
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
SMILESCc1ccc(CSc2nncn2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N5O3S/c1-12-2-4-13(5-3-12)10-26-17-20-18-11-21(17)19-9-14-6-7-16(23)15(8-14)22(24)25/h2-9,11,23H,10H2,1H3/b19-9+
InChIKeyVXVRGAKGCWFKDE-DJKKODMXSA-N
XLogP3.37
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-bromo-2-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 1181357
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 135667254
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6863765
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 94849783
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyridin-4-ylmethanimine
CID 6870154
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 23762502
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
CID 1181346

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol (CID 135667341) is 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol is Cc1ccc(CSc2nncn2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol?
The InChIKey is VXVRGAKGCWFKDE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-12-2-4-13(5-3-12)10-26-17-20-18-11-21(17)19-9-14-6-7-16(23)15(8-14)22(24)25/h2-9,11,23H,10H2,1H3/b19-9+.
What are the key properties of 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol?
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol has a molecular weight of 369.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol is sourced from PubChem (CID 135667341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).