1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C15H28N6O — CID 71894068

IUPAC1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCN1CCCCCC1)c1nncn1C
InChIInChI=1S/C15H28N6O/c1-13(14-19-17-12-20(14)2)18-15(22)16-8-7-11-21-9-5-3-4-6-10-21/h12-13H,3-11H2,1-2H3,(H2,16,18,22)
InChIKeyAZYDSDDZIWXIFN-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.44
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 71894068) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID71894068
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCN1CCCCCC1)c1nncn1C
InChIInChI=1S/C15H28N6O/c1-13(14-19-17-12-20(14)2)18-15(22)16-8-7-11-21-9-5-3-4-6-10-21/h12-13H,3-11H2,1-2H3,(H2,16,18,22)
InChIKeyAZYDSDDZIWXIFN-UHFFFAOYSA-N
XLogP1.44
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.44
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-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 71894068) is 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCCN1CCCCCC1)c1nncn1C.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is AZYDSDDZIWXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O/c1-13(14-19-17-12-20(14)2)18-15(22)16-8-7-11-21-9-5-3-4-6-10-21/h12-13H,3-11H2,1-2H3,(H2,16,18,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 308.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71894068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).