1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid

C16H17F3N6O4 — CID 154888525

IUPAC1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCc1nc(NC(=O)NCc2nc3ccccc3o2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N6O2.C2HF3O2/c1-3-11-17-13(19-20(11)2)18-14(21)15-8-12-16-9-6-4-5-7-10(9)22-12;3-2(4,5)1(6)7/h4-7H,3,8H2,1-2H3,(H2,15,18,19,21);(H,6,7)
InChIKeyRAKHWFVIFSICGI-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.47
Rot. Bonds4

About 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid

1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 154888525) has the molecular formula C16H17F3N6O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID154888525
Molecular FormulaC16H17F3N6O4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCc1nc(NC(=O)NCc2nc3ccccc3o2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N6O2.C2HF3O2/c1-3-11-17-13(19-20(11)2)18-14(21)15-8-12-16-9-6-4-5-7-10(9)22-12;3-2(4,5)1(6)7/h4-7H,3,8H2,1-2H3,(H2,15,18,19,21);(H,6,7)
InChIKeyRAKHWFVIFSICGI-UHFFFAOYSA-N
XLogP2.47
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid (CID 154888525) is 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid is CCc1nc(NC(=O)NCc2nc3ccccc3o2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is RAKHWFVIFSICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2.C2HF3O2/c1-3-11-17-13(19-20(11)2)18-14(21)15-8-12-16-9-6-4-5-7-10(9)22-12;3-2(4,5)1(6)7/h4-7H,3,8H2,1-2H3,(H2,15,18,19,21);(H,6,7).
What are the key properties of 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 414.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).