N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine

C16H13F2N5O4S — CID 4776037

IUPACN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H13F2N5O4S/c1-28-16-21-20-15(14(17)18)22(16)19-8-12-6-7-13(27-12)9-26-11-4-2-10(3-5-11)23(24)25/h2-8,14H,9H2,1H3
InChIKeyVACSHWIMCABQMA-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.90
Rot. Bonds8

About N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine

N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine (PubChem CID 4776037) has the molecular formula C16H13F2N5O4S and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine
PubChem CID4776037
Molecular FormulaC16H13F2N5O4S
Molecular Weight409.37 g/mol
Exact Mass409.07
IUPAC NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H13F2N5O4S/c1-28-16-21-20-15(14(17)18)22(16)19-8-12-6-7-13(27-12)9-26-11-4-2-10(3-5-11)23(24)25/h2-8,14H,9H2,1H3
InChIKeyVACSHWIMCABQMA-UHFFFAOYSA-N
XLogP3.90
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.90
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 N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine?
The IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine (CID 4776037) is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine.
What is the SMILES notation for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine?
The canonical SMILES for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine is CSc1nnc(C(F)F)n1N=Cc1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine?
The InChIKey is VACSHWIMCABQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O4S/c1-28-16-21-20-15(14(17)18)22(16)19-8-12-6-7-13(27-12)9-26-11-4-2-10(3-5-11)23(24)25/h2-8,14H,9H2,1H3.
What are the key properties of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine?
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine has a molecular weight of 409.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 4776037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).