1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone

C20H23N5O2 — CID 2971828

IUPAC1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-24(2)17-11-9-15(10-12-17)13-21-20-22-19(16-7-5-4-6-8-16)23-25(20)18(26)14-27-3/h4-12H,13-14H2,1-3H3,(H,21,22,23)
InChIKeyXAMMPWCWBWFWBZ-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.91
Rot. Bonds7

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

1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (PubChem CID 2971828) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
PubChem CID2971828
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-24(2)17-11-9-15(10-12-17)13-21-20-22-19(16-7-5-4-6-8-16)23-25(20)18(26)14-27-3/h4-12H,13-14H2,1-3H3,(H,21,22,23)
InChIKeyXAMMPWCWBWFWBZ-UHFFFAOYSA-N
XLogP2.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 2209252
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CID 2973644
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CID 2974667
CID 2974667
CID 10497909
CID 10497909
CID 162661945
CID 162661945
CID 1026915
CID 1026915
CID 8080876
CID 8080876
CID 8081101
CID 8081101
CID 72919450
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CID 168147216
CID 168147216
CID 1029240
CID 1029240

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone (CID 2971828) is 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
The InChIKey is XAMMPWCWBWFWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-24(2)17-11-9-15(10-12-17)13-21-20-22-19(16-7-5-4-6-8-16)23-25(20)18(26)14-27-3/h4-12H,13-14H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone?
1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone has a molecular weight of 365.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 2971828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).