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

C17H19N7O2S — CID 51388891

IUPAC(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N\n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H19N7O2S/c1-11-5-7-15(8-6-11)9-18-23-14(4)19-20-17(23)27-10-22-13(3)16(24(25)26)12(2)21-22/h5-9H,10H2,1-4H3/b18-9-
InChIKeyQRXHZSZKBYIESF-NVMNQCDNSA-N
MW385.45 g/mol
LogP3.25
Rot. Bonds6

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

(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine (PubChem CID 51388891) has the molecular formula C17H19N7O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
PubChem CID51388891
Molecular FormulaC17H19N7O2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N\n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H19N7O2S/c1-11-5-7-15(8-6-11)9-18-23-14(4)19-20-17(23)27-10-22-13(3)16(24(25)26)12(2)21-22/h5-9H,10H2,1-4H3/b18-9-
InChIKeyQRXHZSZKBYIESF-NVMNQCDNSA-N
XLogP3.25
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
The IUPAC name of (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) is (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine is Cc1ccc(/C=N\n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
The InChIKey is QRXHZSZKBYIESF-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H19N7O2S/c1-11-5-7-15(8-6-11)9-18-23-14(4)19-20-17(23)27-10-22-13(3)16(24(25)26)12(2)21-22/h5-9H,10H2,1-4H3/b18-9-.
What are the key properties of (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine?
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine has a molecular weight of 385.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine is sourced from PubChem (CID 51388891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).