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

C15H19F2N5O2 — CID 111334647

IUPAC1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCC(C)(O)c1ccc(F)cc1F)c1nncn1C
InChIInChI=1S/C15H19F2N5O2/c1-9(13-21-19-8-22(13)3)20-14(23)18-7-15(2,24)11-5-4-10(16)6-12(11)17/h4-6,8-9,24H,7H2,1-3H3,(H2,18,20,23)
InChIKeyHGXBXELZNGUVEB-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.36
Rot. Bonds5

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

1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 111334647) has the molecular formula C15H19F2N5O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID111334647
Molecular FormulaC15H19F2N5O2
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCC(C)(O)c1ccc(F)cc1F)c1nncn1C
InChIInChI=1S/C15H19F2N5O2/c1-9(13-21-19-8-22(13)3)20-14(23)18-7-15(2,24)11-5-4-10(16)6-12(11)17/h4-6,8-9,24H,7H2,1-3H3,(H2,18,20,23)
InChIKeyHGXBXELZNGUVEB-UHFFFAOYSA-N
XLogP1.36
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
1-(1-cyclobutylethyl)-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]urea
CID 109491044
1-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94251748
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94866881
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119990
(2S)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methyl-3-methylsulfanylpropanamide
CID 96549103
1-[1-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335690
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111334591
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(4-fluoro-2-methylphenyl)urea
CID 111335598
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
CID 95636183
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 111334647) is 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCC(C)(O)c1ccc(F)cc1F)c1nncn1C.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HGXBXELZNGUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2/c1-9(13-21-19-8-22(13)3)20-14(23)18-7-15(2,24)11-5-4-10(16)6-12(11)17/h4-6,8-9,24H,7H2,1-3H3,(H2,18,20,23).
What are the key properties of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 339.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 111334647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).