1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C18H26N6O — CID 51081821

IUPAC1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESO=C(NCCCn1cncn1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C18H26N6O/c25-18(20-9-6-12-24-15-19-14-22-24)21-13-17(23-10-4-5-11-23)16-7-2-1-3-8-16/h1-3,7-8,14-15,17H,4-6,9-13H2,(H2,20,21,25)
InChIKeyBNZNKMZGRXMBQJ-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.80
Rot. Bonds8

About 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea

1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 51081821) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID51081821
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESO=C(NCCCn1cncn1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C18H26N6O/c25-18(20-9-6-12-24-15-19-14-22-24)21-13-17(23-10-4-5-11-23)16-7-2-1-3-8-16/h1-3,7-8,14-15,17H,4-6,9-13H2,(H2,20,21,25)
InChIKeyBNZNKMZGRXMBQJ-UHFFFAOYSA-N
XLogP1.80
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.80
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-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 51081821) is 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea is O=C(NCCCn1cncn1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is BNZNKMZGRXMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c25-18(20-9-6-12-24-15-19-14-22-24)21-13-17(23-10-4-5-11-23)16-7-2-1-3-8-16/h1-3,7-8,14-15,17H,4-6,9-13H2,(H2,20,21,25).
What are the key properties of 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 342.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 51081821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).