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

C21H27N7O3 — CID 56518932

IUPAC1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)n1
InChIInChI=1S/C21H27N7O3/c1-14(2)18-24-19(31-26-18)15-7-9-16(10-8-15)23-20(29)22-11-5-13-28-21(30)27-12-4-3-6-17(27)25-28/h7-10,14H,3-6,11-13H2,1-2H3,(H2,22,23,29)
InChIKeyBZSLZJBBDXRRSE-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.77
Rot. Bonds7

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

1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56518932) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56518932
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(C)c1noc(-c2ccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)n1
InChIInChI=1S/C21H27N7O3/c1-14(2)18-24-19(31-26-18)15-7-9-16(10-8-15)23-20(29)22-11-5-13-28-21(30)27-12-4-3-6-17(27)25-28/h7-10,14H,3-6,11-13H2,1-2H3,(H2,22,23,29)
InChIKeyBZSLZJBBDXRRSE-UHFFFAOYSA-N
XLogP2.77
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea with MolForge

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)butyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56518673
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 56566392
2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55858212
N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 52865743
1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 55809347
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 110945977
N-[2-[[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoylamino]methyl]phenyl]acetamide
CID 100907966
4-(1,3-oxazol-5-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55912809
2-(4-chlorophenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 55766492
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577

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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56518932) is 1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CC(C)c1noc(-c2ccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)n1.
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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is BZSLZJBBDXRRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-14(2)18-24-19(31-26-18)15-7-9-16(10-8-15)23-20(29)22-11-5-13-28-21(30)27-12-4-3-6-17(27)25-28/h7-10,14H,3-6,11-13H2,1-2H3,(H2,22,23,29).
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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 425.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).