3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

C22H27FN6O4 — CID 58976752

IUPAC3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C22H27FN6O4/c1-30-18-13-15(14-19(31-2)20(18)33-12-9-28-7-10-32-11-8-28)25-22-26-21(24)29(27-22)17-6-4-3-5-16(17)23/h3-6,13-14H,7-12H2,1-2H3,(H3,24,25,26,27)
InChIKeyVBOKMSQXJJCLPO-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.46
Rot. Bonds9

About 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976752) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976752
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OCCN1CCOCC1
InChIInChI=1S/C22H27FN6O4/c1-30-18-13-15(14-19(31-2)20(18)33-12-9-28-7-10-32-11-8-28)25-22-26-21(24)29(27-22)17-6-4-3-5-16(17)23/h3-6,13-14H,7-12H2,1-2H3,(H3,24,25,26,27)
InChIKeyVBOKMSQXJJCLPO-UHFFFAOYSA-N
XLogP2.46
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (CID 58976752) is 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccc3F)n2)cc(OC)c1OCCN1CCOCC1.
What is the InChIKey of 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is VBOKMSQXJJCLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-30-18-13-15(14-19(31-2)20(18)33-12-9-28-7-10-32-11-8-28)25-22-26-21(24)29(27-22)17-6-4-3-5-16(17)23/h3-6,13-14H,7-12H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 458.49 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).