1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C11H16F3N5O — CID 86795862

IUPAC1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1c(CNC(=O)NCC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C11H16F3N5O/c1-19-8(17-18-9(19)7-3-2-4-7)5-15-10(20)16-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,20)
InChIKeyACHGFLVZBGIAEB-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.44
Rot. Bonds4

About 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86795862) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86795862
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1c(CNC(=O)NCC(F)(F)F)nnc1C1CCC1
InChIInChI=1S/C11H16F3N5O/c1-19-8(17-18-9(19)7-3-2-4-7)5-15-10(20)16-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,20)
InChIKeyACHGFLVZBGIAEB-UHFFFAOYSA-N
XLogP1.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 86795862) is 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is Cn1c(CNC(=O)NCC(F)(F)F)nnc1C1CCC1.
What is the InChIKey of 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ACHGFLVZBGIAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-19-8(17-18-9(19)7-3-2-4-7)5-15-10(20)16-6-11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,20).
What are the key properties of 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 291.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86795862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).