1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea

C13H15F2N5O — CID 72113672

IUPAC1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea
SMILESCC1=NC(=NN1)CCCNC(=O)NC2=C(C=C(C=C2)F)F
InChIInChI=1S/C13H15F2N5O/c1-8-17-12(20-19-8)3-2-6-16-13(21)18-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6H2,1H3,(H2,16,18,21)(H,17,19,20)
InChIKeyKDJHZSHOTKJEIN-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.90
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea

1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea (PubChem CID 72113672) has the molecular formula C13H15F2N5O and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea
PubChem CID72113672
Molecular FormulaC13H15F2N5O
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea
SMILESCC1=NC(=NN1)CCCNC(=O)NC2=C(C=C(C=C2)F)F
InChIInChI=1S/C13H15F2N5O/c1-8-17-12(20-19-8)3-2-6-16-13(21)18-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6H2,1H3,(H2,16,18,21)(H,17,19,20)
InChIKeyKDJHZSHOTKJEIN-UHFFFAOYSA-N
XLogP1.90
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity347

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
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-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea (CID 72113672) is 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea is CC1=NC(=NN1)CCCNC(=O)NC2=C(C=C(C=C2)F)F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea?
The InChIKey is KDJHZSHOTKJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O/c1-8-17-12(20-19-8)3-2-6-16-13(21)18-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6H2,1H3,(H2,16,18,21)(H,17,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea?
1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea has a molecular weight of 295.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]urea is sourced from PubChem (CID 72113672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).