6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one

C23H33N5O2 — CID 10237857

IUPAC6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one
SMILESCCCOCCCCCn1nnc2cc(NCc3ccc(C)c(CC)c3)[nH]c(=O)c21
InChIInChI=1S/C23H33N5O2/c1-4-12-30-13-8-6-7-11-28-22-20(26-27-28)15-21(25-23(22)29)24-16-18-10-9-17(3)19(5-2)14-18/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H2,24,25,29)
InChIKeyBACCWRROXWALPL-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.20
Rot. Bonds12

About 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one

6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one (PubChem CID 10237857) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one
PubChem CID10237857
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one
SMILESCCCOCCCCCn1nnc2cc(NCc3ccc(C)c(CC)c3)[nH]c(=O)c21
InChIInChI=1S/C23H33N5O2/c1-4-12-30-13-8-6-7-11-28-22-20(26-27-28)15-21(25-23(22)29)24-16-18-10-9-17(3)19(5-2)14-18/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H2,24,25,29)
InChIKeyBACCWRROXWALPL-UHFFFAOYSA-N
XLogP4.20
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one (CID 10237857) is 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one is CCCOCCCCCn1nnc2cc(NCc3ccc(C)c(CC)c3)[nH]c(=O)c21.
What is the InChIKey of 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one?
The InChIKey is BACCWRROXWALPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-12-30-13-8-6-7-11-28-22-20(26-27-28)15-21(25-23(22)29)24-16-18-10-9-17(3)19(5-2)14-18/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H2,24,25,29).
What are the key properties of 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one?
6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethyl-4-methylphenyl)methylamino]-3-(5-propoxypentyl)-5H-triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 10237857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).