1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone

C21H25N5O4 — CID 1258302

IUPAC1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C21H25N5O4/c1-28-14-19(27)26-21(23-13-16-6-10-18(30-3)11-7-16)24-20(25-26)22-12-15-4-8-17(29-2)9-5-15/h4-11H,12-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyFNUKYNYXVWGTEW-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.81
Rot. Bonds10

About 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone

1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 1258302) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID1258302
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C21H25N5O4/c1-28-14-19(27)26-21(23-13-16-6-10-18(30-3)11-7-16)24-20(25-26)22-12-15-4-8-17(29-2)9-5-15/h4-11H,12-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyFNUKYNYXVWGTEW-UHFFFAOYSA-N
XLogP2.81
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
CID 7326566
1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 7326555
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 7325545
1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
CID 51361910
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 1258302) is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is FNUKYNYXVWGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-28-14-19(27)26-21(23-13-16-6-10-18(30-3)11-7-16)24-20(25-26)22-12-15-4-8-17(29-2)9-5-15/h4-11H,12-14H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 411.46 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 1258302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).