1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H24F3N5O — CID 122455324

IUPAC1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C22H24F3N5O/c1-2-3-4-5-8-17-15-30(29-28-17)18-13-11-16(12-14-18)26-21(31)27-20-10-7-6-9-19(20)22(23,24)25/h6-7,9-15H,2-5,8H2,1H3,(H2,26,27,31)
InChIKeyAXUZKXJUOIRMNL-UHFFFAOYSA-N
MW431.46 g/mol
LogP6.05
Rot. Bonds8

About 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455324) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455324
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIInChI=1S/C22H24F3N5O/c1-2-3-4-5-8-17-15-30(29-28-17)18-13-11-16(12-14-18)26-21(31)27-20-10-7-6-9-19(20)22(23,24)25/h6-7,9-15H,2-5,8H2,1H3,(H2,26,27,31)
InChIKeyAXUZKXJUOIRMNL-UHFFFAOYSA-N
XLogP6.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 56.05
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-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455324) is 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AXUZKXJUOIRMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-2-3-4-5-8-17-15-30(29-28-17)18-13-11-16(12-14-18)26-21(31)27-20-10-7-6-9-19(20)22(23,24)25/h6-7,9-15H,2-5,8H2,1H3,(H2,26,27,31).
What are the key properties of 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 431.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexyltriazol-1-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).