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

C16H15ClF2N6OS — CID 71834662

IUPAC1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C16H15ClF2N6OS/c1-26-13-4-3-10(5-11(13)8-24-9-12(17)7-20-24)6-21-25-15(14(18)19)22-23-16(25)27-2/h3-7,9,14H,8H2,1-2H3
InChIKeyHOJUUJJDUIHEBW-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.73
Rot. Bonds7

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

1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 71834662) has the molecular formula C16H15ClF2N6OS and a molecular weight of 412.85 g/mol. Its IUPAC name is 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
PubChem CID71834662
Molecular FormulaC16H15ClF2N6OS
Molecular Weight412.85 g/mol
Exact Mass412.07
IUPAC Name1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C16H15ClF2N6OS/c1-26-13-4-3-10(5-11(13)8-24-9-12(17)7-20-24)6-21-25-15(14(18)19)22-23-16(25)27-2/h3-7,9,14H,8H2,1-2H3
InChIKeyHOJUUJJDUIHEBW-UHFFFAOYSA-N
XLogP3.73
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 6311211
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methanimine
CID 4775709
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667
(Z)-1-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51391149
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methanimine
CID 6313158
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629441
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 4866545
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
2-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576662

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 71834662) is 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is COc1ccc(C=Nn2c(SC)nnc2C(F)F)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is HOJUUJJDUIHEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N6OS/c1-26-13-4-3-10(5-11(13)8-24-9-12(17)7-20-24)6-21-25-15(14(18)19)22-23-16(25)27-2/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 412.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 71834662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).