1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C10H16F3N5O2 — CID 71990422

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCC(COCC(F)(F)F)NC(=O)NCc1ncnn1C
InChIInChI=1S/C10H16F3N5O2/c1-7(4-20-5-10(11,12)13)17-9(19)14-3-8-15-6-16-18(8)2/h6-7H,3-5H2,1-2H3,(H2,14,17,19)
InChIKeyYSKJNJQMLRUWPZ-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.58
Rot. Bonds6

About 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 71990422) has the molecular formula C10H16F3N5O2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID71990422
Molecular FormulaC10H16F3N5O2
Molecular Weight295.26 g/mol
Exact Mass295.13
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCC(COCC(F)(F)F)NC(=O)NCc1ncnn1C
InChIInChI=1S/C10H16F3N5O2/c1-7(4-20-5-10(11,12)13)17-9(19)14-3-8-15-6-16-18(8)2/h6-7H,3-5H2,1-2H3,(H2,14,17,19)
InChIKeyYSKJNJQMLRUWPZ-UHFFFAOYSA-N
XLogP0.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 71990422) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is CC(COCC(F)(F)F)NC(=O)NCc1ncnn1C.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is YSKJNJQMLRUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2/c1-7(4-20-5-10(11,12)13)17-9(19)14-3-8-15-6-16-18(8)2/h6-7H,3-5H2,1-2H3,(H2,14,17,19).
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 295.26 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 71990422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).