(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine

C23H23N7O3S — CID 19586842

IUPAC(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCc1nn(CSc2nnc(C)n2/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O3S/c1-16-22(30(31)32)17(2)28(27-16)15-34-23-26-25-18(3)29(23)24-13-19-9-11-21(12-10-19)33-14-20-7-5-4-6-8-20/h4-13H,14-15H2,1-3H3/b24-13+
InChIKeyPEHRBCXRFQKWHE-ZMOGYAJESA-N
MW477.55 g/mol
LogP4.52
Rot. Bonds9

About (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine

(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine (PubChem CID 19586842) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
PubChem CID19586842
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
SMILESCc1nn(CSc2nnc(C)n2/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O3S/c1-16-22(30(31)32)17(2)28(27-16)15-34-23-26-25-18(3)29(23)24-13-19-9-11-21(12-10-19)33-14-20-7-5-4-6-8-20/h4-13H,14-15H2,1-3H3/b24-13+
InChIKeyPEHRBCXRFQKWHE-ZMOGYAJESA-N
XLogP4.52
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 51388891
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 51388863
4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol
CID 135645628
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 51388617
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
CID 19586618
3-methyl-6-phenyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 34883174
(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998561
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The IUPAC name of (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine (CID 19586842) is (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine is Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
The InChIKey is PEHRBCXRFQKWHE-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-16-22(30(31)32)17(2)28(27-16)15-34-23-26-25-18(3)29(23)24-13-19-9-11-21(12-10-19)33-14-20-7-5-4-6-8-20/h4-13H,14-15H2,1-3H3/b24-13+.
What are the key properties of (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine?
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine has a molecular weight of 477.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine is sourced from PubChem (CID 19586842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).