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

C13H20F3N5O2 — CID 155953896

IUPAC1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea
SMILESCC(CC(F)(F)F)NC(=O)NCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C13H20F3N5O2/c1-8(6-13(14,15)16)18-12(22)17-7-10-19-11(21-20-10)9-2-4-23-5-3-9/h8-9H,2-7H2,1H3,(H2,17,18,22)(H,19,20,21)
InChIKeyFMDMASFQCMIZKI-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.84
Rot. Bonds5

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

1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea (PubChem CID 155953896) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea
PubChem CID155953896
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea
SMILESCC(CC(F)(F)F)NC(=O)NCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C13H20F3N5O2/c1-8(6-13(14,15)16)18-12(22)17-7-10-19-11(21-20-10)9-2-4-23-5-3-9/h8-9H,2-7H2,1H3,(H2,17,18,22)(H,19,20,21)
InChIKeyFMDMASFQCMIZKI-UHFFFAOYSA-N
XLogP1.84
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea?
The IUPAC name of 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea (CID 155953896) is 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea.
What is the SMILES notation for 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea?
The canonical SMILES for 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea is CC(CC(F)(F)F)NC(=O)NCc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea?
The InChIKey is FMDMASFQCMIZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-8(6-13(14,15)16)18-12(22)17-7-10-19-11(21-20-10)9-2-4-23-5-3-9/h8-9H,2-7H2,1H3,(H2,17,18,22)(H,19,20,21).
What are the key properties of 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea?
1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea has a molecular weight of 335.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea is sourced from PubChem (CID 155953896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).