1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea

C10H16F3N5O2 — CID 71793294

IUPAC1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C10H16F3N5O2/c1-6(2)15-8(19)14-4-5-18-9(20)17(3)7(16-18)10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19)
InChIKeyMMXZWVSPOPJICA-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.31
Rot. Bonds4

About 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea

1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea (PubChem CID 71793294) has the molecular formula C10H16F3N5O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea
PubChem CID71793294
Molecular FormulaC10H16F3N5O2
Molecular Weight295.27 g/mol
Exact Mass295.13
IUPAC Name1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C10H16F3N5O2/c1-6(2)15-8(19)14-4-5-18-9(20)17(3)7(16-18)10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19)
InChIKeyMMXZWVSPOPJICA-UHFFFAOYSA-N
XLogP0.31
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea (CID 71793294) is 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea?
The InChIKey is MMXZWVSPOPJICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2/c1-6(2)15-8(19)14-4-5-18-9(20)17(3)7(16-18)10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea?
1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 295.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 71793294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).