N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine

C24H22ClFN4O — CID 124796633

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2nn(Cc3ccc(F)cc3Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClFN4O/c1-31-21-11-7-17(8-12-21)14-27-15-23-24(18-5-3-2-4-6-18)29-30(28-23)16-19-9-10-20(26)13-22(19)25/h2-13,27H,14-16H2,1H3
InChIKeyMSOCCTRWCMYSPB-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.08
Rot. Bonds8

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 124796633) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID124796633
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2nn(Cc3ccc(F)cc3Cl)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H22ClFN4O/c1-31-21-11-7-17(8-12-21)14-27-15-23-24(18-5-3-2-4-6-18)29-30(28-23)16-19-9-10-20(26)13-22(19)25/h2-13,27H,14-16H2,1H3
InChIKeyMSOCCTRWCMYSPB-UHFFFAOYSA-N
XLogP5.08
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783299
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-ethoxypropan-1-amine
CID 124826738
N',N'-dibutyl-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114495
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114746
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
2-(4-methoxyphenyl)-N-[(5-phenyl-2-propyltriazol-4-yl)methyl]ethanamine
CID 124804746
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine (CID 124796633) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2nn(Cc3ccc(F)cc3Cl)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is MSOCCTRWCMYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-31-21-11-7-17(8-12-21)14-27-15-23-24(18-5-3-2-4-6-18)29-30(28-23)16-19-9-10-20(26)13-22(19)25/h2-13,27H,14-16H2,1H3.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 436.92 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 124796633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).