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

C8H12F3N5O — CID 47252639

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H12F3N5O/c1-5(6-15-13-4-16(6)2)14-7(17)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,14,17)
InChIKeyYHEVKTIPBRKFJD-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.74
Rot. Bonds3

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

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47252639) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47252639
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(NC(=O)NCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H12F3N5O/c1-5(6-15-13-4-16(6)2)14-7(17)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,14,17)
InChIKeyYHEVKTIPBRKFJD-UHFFFAOYSA-N
XLogP0.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 47252639) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is CC(NC(=O)NCC(F)(F)F)c1nncn1C.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YHEVKTIPBRKFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c1-5(6-15-13-4-16(6)2)14-7(17)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,14,17).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 251.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47252639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).