1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea

C13H23N5O2 — CID 47236064

IUPAC1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H23N5O2/c1-10(2)15-12(19)14-7-5-9-18-13(20)17-8-4-3-6-11(17)16-18/h10H,3-9H2,1-2H3,(H2,14,15,19)
InChIKeyFUSUQVIAJGYBJJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.48
Rot. Bonds5

About 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea

1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea (PubChem CID 47236064) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea
PubChem CID47236064
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H23N5O2/c1-10(2)15-12(19)14-7-5-9-18-13(20)17-8-4-3-6-11(17)16-18/h10H,3-9H2,1-2H3,(H2,14,15,19)
InChIKeyFUSUQVIAJGYBJJ-UHFFFAOYSA-N
XLogP0.48
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.48
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-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea (CID 47236064) is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea?
The InChIKey is FUSUQVIAJGYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10(2)15-12(19)14-7-5-9-18-13(20)17-8-4-3-6-11(17)16-18/h10H,3-9H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea?
1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea has a molecular weight of 281.36 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylurea is sourced from PubChem (CID 47236064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).