1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C12H19N7O — CID 71894160

IUPAC1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCn1ccnc1)c1nncn1C
InChIInChI=1S/C12H19N7O/c1-10(11-17-15-9-18(11)2)16-12(20)14-4-3-6-19-7-5-13-8-19/h5,7-10H,3-4,6H2,1-2H3,(H2,14,16,20)
InChIKeyRYLZNPHTZBQWBZ-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.46
Rot. Bonds6

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

1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 71894160) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID71894160
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCn1ccnc1)c1nncn1C
InChIInChI=1S/C12H19N7O/c1-10(11-17-15-9-18(11)2)16-12(20)14-4-3-6-19-7-5-13-8-19/h5,7-10H,3-4,6H2,1-2H3,(H2,14,16,20)
InChIKeyRYLZNPHTZBQWBZ-UHFFFAOYSA-N
XLogP0.46
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 71894160) is 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCCn1ccnc1)c1nncn1C.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is RYLZNPHTZBQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-10(11-17-15-9-18(11)2)16-12(20)14-4-3-6-19-7-5-13-8-19/h5,7-10H,3-4,6H2,1-2H3,(H2,14,16,20).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 277.33 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71894160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).