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

C17H17F2N7O3S — CID 51388863

IUPAC(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nn(CSc2nnc(C)n2/N=C\c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N7O3S/c1-10-15(26(27)28)11(2)24(23-10)9-30-17-22-21-12(3)25(17)20-8-13-4-6-14(7-5-13)29-16(18)19/h4-8,16H,9H2,1-3H3/b20-8-
InChIKeyJGCSVWHDZIJSOI-ZBKNUEDVSA-N
MW437.43 g/mol
LogP3.54
Rot. Bonds8

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

(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 51388863) has the molecular formula C17H17F2N7O3S and a molecular weight of 437.43 g/mol. Its IUPAC name is (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
PubChem CID51388863
Molecular FormulaC17H17F2N7O3S
Molecular Weight437.43 g/mol
Exact Mass437.11
IUPAC Name(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nn(CSc2nnc(C)n2/N=C\c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N7O3S/c1-10-15(26(27)28)11(2)24(23-10)9-30-17-22-21-12(3)25(17)20-8-13-4-6-14(7-5-13)29-16(18)19/h4-8,16H,9H2,1-3H3/b20-8-
InChIKeyJGCSVWHDZIJSOI-ZBKNUEDVSA-N
XLogP3.54
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (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) is (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1nn(CSc2nnc(C)n2/N=C\c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is JGCSVWHDZIJSOI-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H17F2N7O3S/c1-10-15(26(27)28)11(2)24(23-10)9-30-17-22-21-12(3)25(17)20-8-13-4-6-14(7-5-13)29-16(18)19/h4-8,16H,9H2,1-3H3/b20-8-.
What are the key properties of (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 437.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 51388863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).