1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C21H26N6O4 — CID 56595554

IUPAC1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3cccc(N4CCOCC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-28-17-11-14(12-18(29-2)19(17)30-3)23-21-24-20(22)27(25-21)16-6-4-5-15(13-16)26-7-9-31-10-8-26/h4-6,11-13H,7-10H2,1-3H3,(H3,22,23,24,25)
InChIKeyUWGSOGYVRQSZJA-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.46
Rot. Bonds7

About 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 56595554) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID56595554
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3cccc(N4CCOCC4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-28-17-11-14(12-18(29-2)19(17)30-3)23-21-24-20(22)27(25-21)16-6-4-5-15(13-16)26-7-9-31-10-8-26/h4-6,11-13H,7-10H2,1-3H3,(H3,22,23,24,25)
InChIKeyUWGSOGYVRQSZJA-UHFFFAOYSA-N
XLogP2.46
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-phenyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 10427414
3-N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3,5-diamine
CID 56595430
N2-(3,4-dimethoxyphenyl)-6-morpholino-N4-phenyl-1,3,5-triazine-2,4-diamine
CID 42065577
2-[4-(tetrazol-1-yl)phenoxy]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2104191
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595555
N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
CID 71813330
N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
CID 155540837
N3-[4-(3-Diethylamino-propoxy)-3,5-dimethoxy-phenyl]-1-(2-fluorophenyl)-1H-[1,2,4]triazole-3,5-diamine
CID 58975991
1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 58976671
1-(2-fluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976724
3-N-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
CID 58976752
1-(2,4-difluorophenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976860

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 56595554) is 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cccc(N4CCOCC4)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is UWGSOGYVRQSZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-28-17-11-14(12-18(29-2)19(17)30-3)23-21-24-20(22)27(25-21)16-6-4-5-15(13-16)26-7-9-31-10-8-26/h4-6,11-13H,7-10H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 426.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).