N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine

C19H17F2N5O4S — CID 4866545

IUPACN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
SMILESCOc1cc(C=Nn2c(SC)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F2N5O4S/c1-29-16-9-13(10-22-25-18(17(20)21)23-24-19(25)31-2)5-8-15(16)30-11-12-3-6-14(7-4-12)26(27)28/h3-10,17H,11H2,1-2H3
InChIKeyKNFUQHQMMPEUKW-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.32
Rot. Bonds9

About N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine

N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine (PubChem CID 4866545) has the molecular formula C19H17F2N5O4S and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
PubChem CID4866545
Molecular FormulaC19H17F2N5O4S
Molecular Weight449.44 g/mol
Exact Mass449.10
IUPAC NameN-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
SMILESCOc1cc(C=Nn2c(SC)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F2N5O4S/c1-29-16-9-13(10-22-25-18(17(20)21)23-24-19(25)31-2)5-8-15(16)30-11-12-3-6-14(7-4-12)26(27)28/h3-10,17H,11H2,1-2H3
InChIKeyKNFUQHQMMPEUKW-UHFFFAOYSA-N
XLogP4.32
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.32
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'}

Analyze N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methanimine
CID 6313158
(Z)-1-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]-N-morpholin-4-ylmethanimine
CID 9143313
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 5241700
(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311218
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine
CID 4775709
(Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311211
(Z)-1-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51391149
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The IUPAC name of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine (CID 4866545) is N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The canonical SMILES for N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine is COc1cc(C=Nn2c(SC)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
The InChIKey is KNFUQHQMMPEUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4S/c1-29-16-9-13(10-22-25-18(17(20)21)23-24-19(25)31-2)5-8-15(16)30-11-12-3-6-14(7-4-12)26(27)28/h3-10,17H,11H2,1-2H3.
What are the key properties of N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine?
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine has a molecular weight of 449.44 g/mol, XLogP of 4.32, 9 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-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 4866545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).