3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C19H24N6O4 — CID 58976253

IUPAC3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCCOC
InChIInChI=1S/C19H24N6O4/c1-26-9-11-28-15-7-6-14(13-16(15)29-12-10-27-2)22-19-23-18(20)25(24-19)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H3,20,22,23,24)
InChIKeyULUOCJZYKACNCG-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.04
Rot. Bonds11

About 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 58976253) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID58976253
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCOCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCCOC
InChIInChI=1S/C19H24N6O4/c1-26-9-11-28-15-7-6-14(13-16(15)29-12-10-27-2)22-19-23-18(20)25(24-19)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H3,20,22,23,24)
InChIKeyULUOCJZYKACNCG-UHFFFAOYSA-N
XLogP2.04
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 58976253) is 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCCOC.
What is the InChIKey of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is ULUOCJZYKACNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-26-9-11-28-15-7-6-14(13-16(15)29-12-10-27-2)22-19-23-18(20)25(24-19)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H3,20,22,23,24).
What are the key properties of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 400.44 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).