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

C16H22FN5O2 — CID 53499286

IUPAC1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)N(C)CCCOc1ccc(F)cc1)c1nncn1C
InChIInChI=1S/C16H22FN5O2/c1-12(15-20-18-11-22(15)3)19-16(23)21(2)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,23)
InChIKeyHGTNLPIKZJTTOB-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.13
Rot. Bonds7

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

1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 53499286) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID53499286
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)N(C)CCCOc1ccc(F)cc1)c1nncn1C
InChIInChI=1S/C16H22FN5O2/c1-12(15-20-18-11-22(15)3)19-16(23)21(2)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,23)
InChIKeyHGTNLPIKZJTTOB-UHFFFAOYSA-N
XLogP2.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 53499286) is 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)N(C)CCCOc1ccc(F)cc1)c1nncn1C.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HGTNLPIKZJTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-12(15-20-18-11-22(15)3)19-16(23)21(2)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,23).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 335.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 53499286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).