3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate

C21H24N4O4 — CID 99809624

IUPAC3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate
SMILESCCN(CC)C(=O)c1ccc(C(=O)OCCCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-3-23(4-2)19(26)16-9-11-17(12-10-16)20(27)29-15-7-14-25-21(28)24-13-6-5-8-18(24)22-25/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyRTUKPDYLZIXRFU-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.23
Rot. Bonds8

About 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate (PubChem CID 99809624) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate.

Molecular Properties

Compound Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate
PubChem CID99809624
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate
SMILESCCN(CC)C(=O)c1ccc(C(=O)OCCCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-3-23(4-2)19(26)16-9-11-17(12-10-16)20(27)29-15-7-14-25-21(28)24-13-6-5-8-18(24)22-25/h5-6,8-13H,3-4,7,14-15H2,1-2H3
InChIKeyRTUKPDYLZIXRFU-UHFFFAOYSA-N
XLogP2.23
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate?
The IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate (CID 99809624) is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate.
What is the SMILES notation for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate?
The canonical SMILES for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate is CCN(CC)C(=O)c1ccc(C(=O)OCCCn2nc3ccccn3c2=O)cc1.
What is the InChIKey of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate?
The InChIKey is RTUKPDYLZIXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-23(4-2)19(26)16-9-11-17(12-10-16)20(27)29-15-7-14-25-21(28)24-13-6-5-8-18(24)22-25/h5-6,8-13H,3-4,7,14-15H2,1-2H3.
What are the key properties of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate?
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate has a molecular weight of 396.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 4-(diethylcarbamoyl)benzoate is sourced from PubChem (CID 99809624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).