1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

C15H18F3N5O — CID 51082803

IUPAC1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N5O/c1-11(12-3-5-13(6-4-12)15(16,17)18)22-14(24)20-7-2-8-23-10-19-9-21-23/h3-6,9-11H,2,7-8H2,1H3,(H2,20,22,24)
InChIKeyFPLRANAYNLWETF-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.75
Rot. Bonds6

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

1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 51082803) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID51082803
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCCn1cncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N5O/c1-11(12-3-5-13(6-4-12)15(16,17)18)22-14(24)20-7-2-8-23-10-19-9-21-23/h3-6,9-11H,2,7-8H2,1H3,(H2,20,22,24)
InChIKeyFPLRANAYNLWETF-UHFFFAOYSA-N
XLogP2.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 51082803) is 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)NCCCn1cncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FPLRANAYNLWETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-11(12-3-5-13(6-4-12)15(16,17)18)22-14(24)20-7-2-8-23-10-19-9-21-23/h3-6,9-11H,2,7-8H2,1H3,(H2,20,22,24).
What are the key properties of 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 341.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,4-triazol-1-yl)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 51082803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).