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

C14H21N5O2 — CID 47092526

IUPAC1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCCC(C)NC(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H21N5O2/c1-3-11(2)16-13(20)15-8-6-10-19-14(21)18-9-5-4-7-12(18)17-19/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H2,15,16,20)
InChIKeyHIZPFBBJDSQHAR-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.98
Rot. Bonds6

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

1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 47092526) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
PubChem CID47092526
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
SMILESCCC(C)NC(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H21N5O2/c1-3-11(2)16-13(20)15-8-6-10-19-14(21)18-9-5-4-7-12(18)17-19/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H2,15,16,20)
InChIKeyHIZPFBBJDSQHAR-UHFFFAOYSA-N
XLogP0.98
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The IUPAC name of 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 47092526) is 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is CCC(C)NC(=O)NCCCn1nc2ccccn2c1=O.
What is the InChIKey of 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
The InChIKey is HIZPFBBJDSQHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-11(2)16-13(20)15-8-6-10-19-14(21)18-9-5-4-7-12(18)17-19/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?
1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 291.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 47092526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).