1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide

C19H28N6O2 — CID 12774367

IUPAC1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(N)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C19H28N6O2/c1-24-19(22-18(23-24)17(20)26)21-9-6-12-27-16-8-5-7-15(13-16)14-25-10-3-2-4-11-25/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyLIWYUOBPUXHCAJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.78
Rot. Bonds9

About 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide

1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide (PubChem CID 12774367) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
PubChem CID12774367
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(N)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C19H28N6O2/c1-24-19(22-18(23-24)17(20)26)21-9-6-12-27-16-8-5-7-15(13-16)14-25-10-3-2-4-11-25/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,20,26)(H,21,22,23)
InChIKeyLIWYUOBPUXHCAJ-UHFFFAOYSA-N
XLogP1.78
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide (CID 12774367) is 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide is Cn1nc(C(N)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide?
The InChIKey is LIWYUOBPUXHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-24-19(22-18(23-24)17(20)26)21-9-6-12-27-16-8-5-7-15(13-16)14-25-10-3-2-4-11-25/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2,20,26)(H,21,22,23).
What are the key properties of 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide?
1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 12774367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).