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

C15H26N6O2 — CID 71894045

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCN1CCCCCC1=O)c1nncn1C
InChIInChI=1S/C15H26N6O2/c1-12(14-19-17-11-20(14)2)18-15(23)16-8-6-10-21-9-5-3-4-7-13(21)22/h11-12H,3-10H2,1-2H3,(H2,16,18,23)
InChIKeyQGMMVUIWVQYRRD-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.97
Rot. Bonds6

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

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (PubChem CID 71894045) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
PubChem CID71894045
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCC(NC(=O)NCCCN1CCCCCC1=O)c1nncn1C
InChIInChI=1S/C15H26N6O2/c1-12(14-19-17-11-20(14)2)18-15(23)16-8-6-10-21-9-5-3-4-7-13(21)22/h11-12H,3-10H2,1-2H3,(H2,16,18,23)
InChIKeyQGMMVUIWVQYRRD-UHFFFAOYSA-N
XLogP0.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.97
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (CID 71894045) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is CC(NC(=O)NCCCN1CCCCCC1=O)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The InChIKey is QGMMVUIWVQYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-12(14-19-17-11-20(14)2)18-15(23)16-8-6-10-21-9-5-3-4-7-13(21)22/h11-12H,3-10H2,1-2H3,(H2,16,18,23).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea has a molecular weight of 322.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is sourced from PubChem (CID 71894045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).