1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C15H20FN5O2 — CID 53498630

IUPAC1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCn2cncn2)cc1F
InChIInChI=1S/C15H20FN5O2/c1-11(12-4-5-14(23-2)13(16)8-12)20-15(22)18-6-3-7-21-10-17-9-19-21/h4-5,8-11H,3,6-7H2,1-2H3,(H2,18,20,22)
InChIKeyHYXXSYKCCBGQTD-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.88
Rot. Bonds7

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

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 53498630) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID53498630
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCn2cncn2)cc1F
InChIInChI=1S/C15H20FN5O2/c1-11(12-4-5-14(23-2)13(16)8-12)20-15(22)18-6-3-7-21-10-17-9-19-21/h4-5,8-11H,3,6-7H2,1-2H3,(H2,18,20,22)
InChIKeyHYXXSYKCCBGQTD-UHFFFAOYSA-N
XLogP1.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.88
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-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 53498630) is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is COc1ccc(C(C)NC(=O)NCCCn2cncn2)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is HYXXSYKCCBGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2/c1-11(12-4-5-14(23-2)13(16)8-12)20-15(22)18-6-3-7-21-10-17-9-19-21/h4-5,8-11H,3,6-7H2,1-2H3,(H2,18,20,22).
What are the key properties of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 321.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 53498630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).