1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N5O2 — CID 71793460

IUPAC1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-5-4-6-16(13-15)26-19(30)25-11-12-28-20(31)29(17-7-2-1-3-8-17)18(27-28)14-9-10-14/h1-8,13-14H,9-12H2,(H2,25,26,30)
InChIKeyXPKAFPGCDHGZAA-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71793460) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71793460
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-5-4-6-16(13-15)26-19(30)25-11-12-28-20(31)29(17-7-2-1-3-8-17)18(27-28)14-9-10-14/h1-8,13-14H,9-12H2,(H2,25,26,30)
InChIKeyXPKAFPGCDHGZAA-UHFFFAOYSA-N
XLogP3.75
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71793460) is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XPKAFPGCDHGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)15-5-4-6-16(13-15)26-19(30)25-11-12-28-20(31)29(17-7-2-1-3-8-17)18(27-28)14-9-10-14/h1-8,13-14H,9-12H2,(H2,25,26,30).
What are the key properties of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 431.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71793460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).