N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine

C21H15F3N4S — CID 170147384

IUPACN-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine
SMILESC=NCc1n[nH]nc1-c1cccc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H15F3N4S/c1-25-12-17-20(27-28-26-17)15-6-2-4-13(10-15)18-8-9-19(29-18)14-5-3-7-16(11-14)21(22,23)24/h2-11H,1,12H2,(H,26,27,28)
InChIKeyNONNMJBZNNVKGE-UHFFFAOYSA-N
MW412.44 g/mol
LogP6.09
Rot. Bonds5

About N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine

N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine (PubChem CID 170147384) has the molecular formula C21H15F3N4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine
PubChem CID170147384
Molecular FormulaC21H15F3N4S
Molecular Weight412.44 g/mol
Exact Mass412.10
IUPAC NameN-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine
SMILESC=NCc1n[nH]nc1-c1cccc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)c1
InChIInChI=1S/C21H15F3N4S/c1-25-12-17-20(27-28-26-17)15-6-2-4-13(10-15)18-8-9-19(29-18)14-5-3-7-16(11-14)21(22,23)24/h2-11H,1,12H2,(H,26,27,28)
InChIKeyNONNMJBZNNVKGE-UHFFFAOYSA-N
XLogP6.09
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[3-(4-methoxyphenoxy)phenyl]-2H-triazol-4-yl]methyl]methanimine
CID 170147353
2-propyl-5-[3-(trifluoromethyl)phenyl]thiophene
CID 164918327
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
N-methyl-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-triazol-4-yl]methanimine
CID 170147492
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxaline
CID 88981099
1-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]propan-1-amine
CID 43331844
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
CID 89139091
CID 89139091
[5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methanol
CID 66939465
5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43164237
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
CID 82542305

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine?
The IUPAC name of N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine (CID 170147384) is N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine.
What is the SMILES notation for N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine?
The canonical SMILES for N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine is C=NCc1n[nH]nc1-c1cccc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)c1.
What is the InChIKey of N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine?
The InChIKey is NONNMJBZNNVKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4S/c1-25-12-17-20(27-28-26-17)15-6-2-4-13(10-15)18-8-9-19(29-18)14-5-3-7-16(11-14)21(22,23)24/h2-11H,1,12H2,(H,26,27,28).
What are the key properties of N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine?
N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine has a molecular weight of 412.44 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-2H-triazol-4-yl]methyl]methanimine is sourced from PubChem (CID 170147384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).