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

C15H20FN5O2 — CID 94168500

IUPAC1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc([C@@H](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)/t11-/m1/s1
InChIKeyHYXXSYKCCBGQTD-LLVKDONJSA-N
MW321.36 g/mol
LogP1.88
Rot. Bonds7

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

1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 94168500) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID94168500
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Name1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCOc1ccc([C@@H](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)/t11-/m1/s1
InChIKeyHYXXSYKCCBGQTD-LLVKDONJSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94168661
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94057799
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 51075123
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94168627
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)butanamide
CID 122559378
(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
CID 124843702
N-(2-fluoroethyl)-2-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoylamino]propanamide
CID 119051460
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892876
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 31732418
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 94168500) is 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is COc1ccc([C@@H](C)NC(=O)NCCCn2cncn2)cc1F.
What is the InChIKey of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is HYXXSYKCCBGQTD-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[(1R)-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-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 94168500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).