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

C14H18ClN5O2 — CID 51083721

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCOc1ccc(Cl)cc1)c1nncn1C
InChIInChI=1S/C14H18ClN5O2/c1-10(13-19-17-9-20(13)2)18-14(21)16-7-8-22-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18,21)
InChIKeyOTXHPBJGBULFPX-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.91
Rot. Bonds6

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

1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 51083721) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID51083721
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCOc1ccc(Cl)cc1)c1nncn1C
InChIInChI=1S/C14H18ClN5O2/c1-10(13-19-17-9-20(13)2)18-14(21)16-7-8-22-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18,21)
InChIKeyOTXHPBJGBULFPX-UHFFFAOYSA-N
XLogP1.91
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.91
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-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 51083721) is 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCOc1ccc(Cl)cc1)c1nncn1C.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OTXHPBJGBULFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-10(13-19-17-9-20(13)2)18-14(21)16-7-8-22-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18,21).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 323.78 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 51083721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).