5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine

C23H25FN6O — CID 59068570

IUPAC5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1cnc(N[C@H](C)c2ccccc2)n1C
InChIInChI=1S/C23H25FN6O/c1-4-31-15-30-22(21(27-28-30)18-10-12-19(24)13-11-18)20-14-25-23(29(20)3)26-16(2)17-8-6-5-7-9-17/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyXMMLMEVHFFIDMF-MRXNPFEDSA-N
MW420.49 g/mol
LogP4.65
Rot. Bonds8

About 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine

5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine (PubChem CID 59068570) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine.

Molecular Properties

Compound Name5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine
PubChem CID59068570
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1cnc(N[C@H](C)c2ccccc2)n1C
InChIInChI=1S/C23H25FN6O/c1-4-31-15-30-22(21(27-28-30)18-10-12-19(24)13-11-18)20-14-25-23(29(20)3)26-16(2)17-8-6-5-7-9-17/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyXMMLMEVHFFIDMF-MRXNPFEDSA-N
XLogP4.65
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine?
The IUPAC name of 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine (CID 59068570) is 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine.
What is the SMILES notation for 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine?
The canonical SMILES for 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine is CCOCn1nnc(-c2ccc(F)cc2)c1-c1cnc(N[C@H](C)c2ccccc2)n1C.
What is the InChIKey of 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine?
The InChIKey is XMMLMEVHFFIDMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-4-31-15-30-22(21(27-28-30)18-10-12-19(24)13-11-18)20-14-25-23(29(20)3)26-16(2)17-8-6-5-7-9-17/h5-14,16H,4,15H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine?
5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine has a molecular weight of 420.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-1-methyl-N-[(1R)-1-phenylethyl]imidazol-2-amine is sourced from PubChem (CID 59068570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).